LMucko/crystallography-open-database huggingface dataset:
Hydrothermal synthesis of sodium potassium niobate solid solutions at 200 °C
Handoko, Albertus D.; Goh, Gregory K. L.; Green Chemistry 12 (2010) 680–; doi:10.1039/b923840a

data_7212948
_publ_section_title
;
 Hydrothermal synthesis of sodium potassium niobate solid solutions at 200
 \%C
;
_journal_issue                   4
_journal_name_full               'Green Chemistry'
_journal_page_first              680
_journal_paper_doi               10.1039/b923840a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_structural     'Na0.23 K0.77 Nb O3'
_chemical_formula_sum            'K0.77 Na0.23 Nb O3'
_chemical_formula_weight         176.3225
_chemical_name_mineral
;
Niobate Perovskite
;
_chemical_name_systematic        'Sodium Potassium Niobate'
_space_group_IT_number           38
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.972623(59)
_cell_length_b                   5.68015(10)
_cell_length_c                   5.70370(10)
_cell_measurement_temperature    300
_cell_volume                     128.705(4)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       'Philips X'Pert Data Collector'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_detector                 'Real Time Multiple Strip X'Cellerator'
_diffrn_measurement_device_type
'Philips X'Pert PRO Multi Purpose Diffractometer'
_diffrn_radiation_type           'Co K\a'
_diffrn_radiation_wavelength     1.788985
_diffrn_reflns_theta_max         75
_exptl_absorpt_coefficient_mu    7853.6
_exptl_crystal_density_diffrn    4.549
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  white
_pd_meas_2theta_range_max        149.997
_pd_meas_2theta_range_min        10.003
_pd_meas_number_of_points        13963
_pd_meas_scan_method             gonio
_refine_ls_goodness_of_fit_all   2.81
_refine_ls_number_parameters     26
_refine_ls_R_I_factor            1.842
_reflns_number_total             64
_cod_data_source_file            nkn-6.cif
_cod_data_source_block           1
_cod_original_cell_volume        128.7045(64)
_cod_original_formula_sum        'K0.77 Na0.23 Nb1 O3'
_cod_database_code               7212948
Hydrothermal synthesis of sodium potassium niobate solid solutions at 200 °C
Handoko, Albertus D.; Goh, Gregory K. L.; Green Chemistry 12 (2010) 680–; doi:10.1039/b923840a

data_7212949
_publ_section_title
;
 Hydrothermal synthesis of sodium potassium niobate solid solutions at 200
 \%C
;
_journal_issue                   4
_journal_name_full               'Green Chemistry'
_journal_page_first              680
_journal_paper_doi               10.1039/b923840a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_structural     'Na0.24 K0.76 Nb O3'
_chemical_formula_sum            'K0.73 Na0.27 Nb O3'
_chemical_formula_weight         176.17
_chemical_name_mineral
;
Niobate Perovskite
;
_chemical_name_systematic        'Sodium Potassium Niobate'
_space_group_IT_number           38
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.97304(11)
_cell_length_b                   5.67576(20)
_cell_length_c                   5.69703(19)
_cell_measurement_temperature    300
_cell_volume                     128.468(7)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       'Philips X'Pert Data Collector'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_detector                 'Real Time Multiple Strip X'Cellerator'
_diffrn_measurement_device_type
'Philips X'Pert PRO Multi Purpose Diffractometer'
_diffrn_radiation_type           'Co K\a'
_diffrn_radiation_wavelength     1.788985
_diffrn_reflns_theta_max         75
_exptl_absorpt_coefficient_mu    7883
_exptl_crystal_density_diffrn    4.552
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  white
_pd_meas_2theta_range_max        149.997
_pd_meas_2theta_range_min        10.003
_pd_meas_number_of_points        13963
_pd_meas_scan_method             gonio
_refine_ls_goodness_of_fit_all   1.25
_refine_ls_number_parameters     27
_refine_ls_R_I_factor            1.523
_reflns_number_total             63
_cod_data_source_file            nkn-7.cif
_cod_data_source_block           1
_cod_original_cell_volume        128.4565(10)
_cod_original_formula_sum        'K0.73 Na0.27 Nb1 O3'
_cod_database_code               7212949
Hydrothermal synthesis of sodium potassium niobate solid solutions at 200 °C
Handoko, Albertus D.; Goh, Gregory K. L.; Green Chemistry 12 (2010) 680–; doi:10.1039/b923840a

data_7212950
_publ_section_title
;
 Hydrothermal synthesis of sodium potassium niobate solid solutions at 200
 \%C
;
_journal_issue                   4
_journal_name_full               'Green Chemistry'
_journal_page_first              680
_journal_paper_doi               10.1039/b923840a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_structural     'Na0.25 K0.75 Nb O3'
_chemical_formula_sum            'K0.75 Na0.25 Nb O3'
_chemical_formula_weight         176.056
_chemical_name_mineral
;
Niobate Perovskite
;
_chemical_name_systematic        'Sodium Potassium Niobate'
_space_group_IT_number           38
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.970626(88)
_cell_length_b                   5.67573(17)
_cell_length_c                   5.69855(17)
_cell_measurement_temperature    300
_cell_volume                     128.424(6)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       'Philips X'Pert Data Collector'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_detector                 'Real Time Multiple Strip X'Cellerator'
_diffrn_measurement_device_type
'Philips X'Pert PRO Multi Purpose Diffractometer'
_diffrn_radiation_type           'Co K\a'
_diffrn_radiation_wavelength     1.788985
_diffrn_reflns_theta_max         75
_exptl_absorpt_coefficient_mu    7873.07
_exptl_crystal_density_diffrn    4.549
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  white
_pd_meas_2theta_range_max        149.997
_pd_meas_2theta_range_min        10.003
_pd_meas_number_of_points        13963
_pd_meas_scan_method             gonio
_refine_ls_goodness_of_fit_all   1.24
_refine_ls_number_parameters     26
_refine_ls_R_I_factor            1.604
_reflns_number_total             64
_cod_data_source_file            nkn-8.cif
_cod_data_source_block           1
_cod_original_cell_volume        128.4237(64)
_cod_original_formula_sum        'K0.75 Na0.25 Nb1 O3'
_cod_database_code               7212950
Hydrothermal synthesis of sodium potassium niobate solid solutions at 200 °C
Handoko, Albertus D.; Goh, Gregory K. L.; Green Chemistry 12 (2010) 680–; doi:10.1039/b923840a

data_7212951
_publ_section_title
;
 Hydrothermal synthesis of sodium potassium niobate solid solutions at 200
 \%C
;
_journal_issue                   4
_journal_name_full               'Green Chemistry'
_journal_page_first              680
_journal_paper_doi               10.1039/b923840a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_structural     'Na0.28 K0.72 Nb O3'
_chemical_formula_sum            'K0.72 Na0.28 Nb O3'
_chemical_formula_weight         175.5695
_chemical_name_mineral
;
Niobate Perovskite
;
_chemical_name_systematic        'Sodium Potassium Niobate'
_space_group_IT_number           38
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.96953(11)
_cell_length_b                   5.67310(21)
_cell_length_c                   5.69719(21)
_cell_measurement_temperature    300
_cell_volume                     128.298(8)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       'Philips X'Pert Data Collector'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_detector                 'Real Time Multiple Strip X'Cellerator'
_diffrn_measurement_device_type
'Philips X'Pert PRO Multi Purpose Diffractometer'
_diffrn_radiation_type           'Co K\a'
_diffrn_radiation_wavelength     1.788985
_diffrn_reflns_theta_max         75
_exptl_absorpt_coefficient_mu    7817.51
_exptl_crystal_density_diffrn    4.549
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  white
_pd_meas_2theta_range_max        149.997
_pd_meas_2theta_range_min        10.003
_pd_meas_number_of_points        13963
_pd_meas_scan_method             gonio
_refine_ls_goodness_of_fit_all   1.32
_refine_ls_number_parameters     26
_refine_ls_R_I_factor            1.411
_reflns_number_total             64
_cod_data_source_file            nkn-9.cif
_cod_data_source_block           1
_cod_original_cell_volume        128.2983(76)
_cod_original_formula_sum        'K0.72 Na0.28 Nb1 O3'
_cod_database_code               7212951
Asymmetric total synthesis of sperabillins B and D via lithium amide conjugate addition
Davies, Stephen G.; Haggitt, Jane R.; Ichihara, Osamu; Kelly, Richard J.; Leech, Michael A.; Price Mortimer, Anne J.; Roberts, Paul M.; Smith, Andrew D.; Organic & Biomolecular Chemistry 2 (2004) 2630–2649; doi:10.1039/b404962d

data_7153518
_publ_section_title
;
 Asymmetric total synthesis of sperabillins B and D via lithium amide
 conjugate addition
;
_journal_issue                   18
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              2630
_journal_page_last               2649
_journal_paper_doi               10.1039/b404962d
_journal_volume                  2
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C19 H26 I1 N1 O4 '
_chemical_formula_sum            'C19 H26 I N O4'
_chemical_formula_weight         459.3
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             04-03-24
_audit_creation_method           BY-HAND_ver_12.19
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2499(9)
_cell_length_b                   13.392(3)
_cell_length_c                   18.480(2)
_cell_measurement_temperature    298
_cell_measurement_theta_max      72
_cell_measurement_theta_min      0
_cell_volume                     2041.7(6)
_diffrn_measurement_device_type
;
Enraf Nonius CAD4
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_exptl_absorpt_coefficient_mu    126.5
_exptl_crystal_colour            ' colourless '
_exptl_crystal_description       ' plate '
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_ls_abs_structure_Flack   -0.011(12)
_refine_ls_number_reflns         1639
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_gt          0.040
_reflns_number_gt                1639
_reflns_number_total             2441
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b404962dsup1.cif
_cod_data_source_block           RESCUE_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2041.8(11)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        ' C19 H26 I1 N1 O4 '
_cod_database_code               7153518
The influence of pressure and temperature on the crystal structure of acetone
Allan, David R.; Clark, Stewart J.; Ibberson, Richard M.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay; Chemical Communications  (1999) 751–; doi:10.1039/a900558g

data_7110465
_publ_section_title
;
 The influence of pressure and temperature on the crystal structure of
 acetone
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              751
_journal_paper_doi               10.1039/a900558g
_journal_year                    1999
_chemical_formula_sum            'C3 D6 O'
_chemical_name_systematic        Acetone-d6
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.1669(1)
_cell_length_b                   7.5323(1)
_cell_length_c                   21.2486(1)
_cell_measurement_temperature    5
_cell_volume                     1467.17(3)
_diffrn_ambient_temperature      5
_diffrn_measurement_device       'HRPD, ISIS'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     'Time of flight'
_exptl_crystal_density_diffrn    1.052
_cod_data_source_file            900558gsup1.cif
_cod_data_source_block           5KPBCA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        ' C3 D6 O'
_cod_database_code               7110465
The first organoelement oxides containing three different metals; synthesis and structure of (Ph2SiOR2SnOMO) [R = (CH2)3NMe2; M = But2Sn, But2Ge, PhB]† ‡
Beckmann, Jens; Jurkschat, Klaus; Pieper, Nicole; Schürmann, Markus; Chemical Communications  (1999) 1095–; doi:10.1039/a902428j

data_7110546
_publ_section_title
;
 The first organoelement oxides containing three different metals;
 synthesis and structure of (Ph2SiOR2SnOMO) [R = (CH2)3NMe2; M = But2Sn,
 But2Ge, PhB]&#x2020; &#x2021;
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1095
_journal_paper_doi               10.1039/a902428j
_journal_year                    1999
_chemical_formula_moiety         'C28 H39 B1 N2 O3 Si1 Sn1'
_chemical_formula_sum            'C30 H52 B N2 O3 Si Sn'
_chemical_formula_weight         609.20
_chemical_melting_point          405
_chemical_name_systematic
;6,6-Bis(3-dimethylaminopropyl)-2,2,6-triphenyl-
1,3,5-trioxa-2-sila-4-stanna-6-boracyclohexane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.001(1)
_cell_angle_beta                 90.737(1)
_cell_angle_gamma                104.343(1)
_cell_formula_units_Z            4
_cell_length_a                   10.630(1)
_cell_length_b                   17.201(1)
_cell_length_c                   17.300(1)
_cell_volume                     3012.9(4)
_diffrn_measurement_device       'Enraf Nonius KAPPACCD diffractometer'
_diffrn_radiation_type           MoK\a
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_number_parameters     696
_refine_ls_number_reflns         10578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0796
_cod_data_source_file            902428jsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (26
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (54 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H52 B1 N2 O3 Si1 Sn1'
_cod_database_code               7110546
The first organoelement oxides containing three different metals; synthesis and structure of (Ph2SiOR2SnOMO) [R = (CH2)3NMe2; M = But2Sn, But2Ge, PhB]† ‡
Beckmann, Jens; Jurkschat, Klaus; Pieper, Nicole; Schürmann, Markus; Chemical Communications  (1999) 1095–; doi:10.1039/a902428j

data_7110547
_publ_section_title
;
 The first organoelement oxides containing three different metals;
 synthesis and structure of (Ph2SiOR2SnOMO) [R = (CH2)3NMe2; M = But2Sn,
 But2Ge, PhB]&#x2020; &#x2021;
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1095
_journal_paper_doi               10.1039/a902428j
_journal_year                    1999
_chemical_formula_moiety         'C30 H52 Ge1 N2 O3 Si1 Sn1'
_chemical_formula_sum            'C30 H52 Ge N2 O3 Si Sn'
_chemical_formula_weight         708.11
_chemical_melting_point          421
_chemical_name_systematic
;6,6-Bis(3-dimethylaminopropyl)-4,4-di-t-butyl-2,2-diphenyl-
1,3,5-trioxa-2-sila-4-germa-6-stannacyclohexane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.144(1)
_cell_angle_beta                 89.614(1)
_cell_angle_gamma                86.402(1)
_cell_formula_units_Z            2
_cell_length_a                   9.190(1)
_cell_length_b                   10.833(1)
_cell_length_c                   17.730(1)
_cell_volume                     1735.6(3)
_diffrn_measurement_device       'Enraf Nonius KAPPACCD diffractometer'
_diffrn_radiation_type           MoK\a
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0664
_cod_data_source_file            902428jsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (14
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (29 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H52 Ge1 N2 O3 Si1 Sn1'
_cod_database_code               7110547
The first organoelement oxides containing three different metals; synthesis and structure of (Ph2SiOR2SnOMO) [R = (CH2)3NMe2; M = But2Sn, But2Ge, PhB]† ‡
Beckmann, Jens; Jurkschat, Klaus; Pieper, Nicole; Schürmann, Markus; Chemical Communications  (1999) 1095–; doi:10.1039/a902428j

data_7110548
_publ_section_title
;
 The first organoelement oxides containing three different metals;
 synthesis and structure of (Ph2SiOR2SnOMO) [R = (CH2)3NMe2; M = But2Sn,
 But2Ge, PhB]&#x2020; &#x2021;
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1095
_journal_paper_doi               10.1039/a902428j
_journal_year                    1999
_chemical_formula_moiety         'C30 H52 N2 O3 Si Sn2'
_chemical_formula_sum            'C30 H52 N2 O3 Si Sn2'
_chemical_formula_weight         754.21
_chemical_melting_point          408
_chemical_name_systematic
;6,6-Bis(3-dimethylaminopropyl)-4,4-di-t-butyl-2,2-diphenyl-
1,3,5-trioxa-2-sila-4,6-distannacyclohexane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.611(1)
_cell_angle_beta                 88.994(1)
_cell_angle_gamma                85.935(1)
_cell_formula_units_Z            2
_cell_length_a                   9.302(1)
_cell_length_b                   10.824(1)
_cell_length_c                   17.897(1)
_cell_volume                     1778.1(3)
_diffrn_measurement_device       'Enraf Nonius KAPPACCD diffractometer'
_diffrn_radiation_type           MoK\a
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_refine_ls_number_parameters     355
_refine_ls_number_reflns         8738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0815
_cod_data_source_file            902428jsup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (14
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (30 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110548