LMucko/crystallography-open-database huggingface dataset:
New 10-Layer Hexagonal Perovskites: Relationship between Cation and Vacancy Ordering and Microwave Dielectric Loss
Mallinson, P.; Claridge, J. B.; Iddles, D.; Price, T.; Ibberson, R. M.; Allix, M.; Rosseinsky, M. J.; Chemistry of Materials 18 (2006) 6227–; doi:10.1021/cm0616477

data_4001595
_publ_section_title
;
 New 10-Layer Hexagonal Perovskites: Relationship between Cation and
 Vacancy Ordering and Microwave Dielectric Loss
;
_journal_issue                   26
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6227
_journal_paper_doi               10.1021/cm0616477
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Ba5 Mg0.125 O15 Ta3.95'
_chemical_formula_weight         1644.42
_chemical_name_systematic        ' ?'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   5.810528(7)
_cell_length_b                   5.810528
_cell_length_c                   23.88459(5)
_cell_volume                     698.3604(17)
_pd_block_id
2006-07-14T09:52|PROPOSED_MODEL_FEB24_phase3|Phil||
_pd_phase_name                   'from D:/Phil/10l-BZT/10-bzt_new.cel'
_cod_data_source_file            cm0616477si20060714_124239.cif
_cod_data_source_block           PROPOSED_MODEL_FEB24_phase_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (362
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2862 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        698.3610(20)
_cod_original_formula_sum        'Ba5.00 Mg0.125 O15.00 Ta3.95'
_cod_database_code               4001595
Coupled Cation and Charge Ordering in the CaMn3O6Tunnel Structure
Hadermann, Joke; Abakumov, Artem M.; Gillie, Lisa J.; Martin, Christine; Hervieu, Maryvonne; Chemistry of Materials 18 (2006) 5530–; doi:10.1021/cm0618998

data_4001598
_publ_section_title
;
 Coupled Cation and Charge Ordering in the CaMn3O6Tunnel Structure
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5530
_journal_paper_doi               10.1021/cm0618998
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Ca Mn3 O6'
_chemical_formula_weight         300.89
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 122.3844(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.69557(22)
_cell_length_b                   11.32418(22)
_cell_length_c                   8.49009(15)
_cell_volume                     868.38(3)
_pd_block_id
2006-04-06T20:21|CAMNO_phase1|r._Artem_M._Abakumov||
_pd_phase_name                   CaMn3O6
_cod_data_source_file            cm0618998si20060811_100040.cif
_cod_data_source_block           CAMNO_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (150
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (276 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        868.379(31)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4001598
Novel C3v-symmetrical N7-Hexahomotriazacalix[3]cryptand: a highly efficient receptor for halide anions.
Kaewtong, Chatthai; Fuangswasdi, Saowarux; Muangsin, Nongnuj; Chaichit, Narongsak; Vicens, Jacques; Pulpoka, Buncha; Organic letters 8 (2006) 1561–1564; doi:10.1021/ol060052e

data_1505889
_publ_section_title
;
 Novel C3v-symmetrical N7-Hexahomotriazacalix[3]cryptand: a highly
 efficient receptor for halide anions.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1561
_journal_page_last               1564
_journal_paper_doi               10.1021/ol060052e
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C57 H60 Cl3 N7 O6'
_chemical_formula_weight         1045.47
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2005-12-08T14:09:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.5990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2968(2)
_cell_length_b                   19.1906(3)
_cell_length_c                   23.6024(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5969.82(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42260
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.205
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         16811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_gt           0.1046
_refine_ls_shift/su_max          1.47
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3769
_reflns_number_gt                6009
_reflns_number_total             16811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol060052erom20060110_101436.cif
_cod_data_source_block           ck61m
_cod_database_code               1505889
Asymmetric Friedel-Crafts addition of indoles to N-sulfonyl aldimines: a simple approach to optically active 3-indolyl-methanamine derivatives.
Jia, Yi-Xia; Xie, Jian-Hua; Duan, Hai-Feng; Wang, Li-Xin; Zhou, Qi-Lin; Organic letters 8 (2006) 1621–1624; doi:10.1021/ol0602001

data_1505906
_publ_section_title
;
 Asymmetric Friedel-Crafts addition of indoles to N-sulfonyl aldimines: a
 simple approach to optically active 3-indolyl-methanamine derivatives.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1621
_journal_page_last               1624
_journal_paper_doi               10.1021/ol0602001
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C22 H19 Br N2 O2 S'
_chemical_formula_weight         455.360
_space_group_IT_number           5
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_date             06-02-28
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             06-02-28
_cell_angle_alpha                90.000
_cell_angle_beta                 105.917(7)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   18.443(8)
_cell_length_b                   8.521(3)
_cell_length_c                   27.694(12)
_cell_volume                     4185(3)
_refine_ls_R_factor_all          0.163
_cod_data_source_file            ol0602001si20060304_060456.cif
_cod_data_source_block           060228a
_cod_depositor_comments
;
 Changing the data item names _geom_angle_atom_site_symbol_1,
 _geom_angle_atom_site_symbol_2, _geom_angle_atom_site_symbol_3,
 _geom_bond_atom_site_symbol_1, _geom_bond_atom_site_symbol_2,
 _geom_torsion_atom_site_symbol_1, _geom_torsion_atom_site_symbol_2,
 _geom_torsion_atom_site_symbol_3, _geom_torsion_atom_site_symbol_4 to
 _geom_angle_atom_site_label_1, _geom_angle_atom_site_label_2,
 _geom_angle_atom_site_label_3, _geom_bond_atom_site_label_1,
 _geom_bond_atom_site_label_2, _geom_torsion_atom_site_label_1,
 _geom_torsion_atom_site_label_2, _geom_torsion_atom_site_label_3,
 _geom_torsion_atom_site_label_4.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        4185.3(30)
_cod_original_sg_symbol_Hall     C_2y
_cod_database_code               1505906
Structural Effects Behind the Low Temperature Nonconventional Relaxor Behavior of the Sr2NaNb5O15 Bronze
Almudena Torres-Pardo; Ricardo Jiménez; José M. González-Calbet; Ester García-González; Inorganic Chemistry 50 (2011) 12091–12098; doi:10.1021/ic2016098

data_4327012
_publ_section_title
;
 Structural Effects Behind the Low Temperature Nonconventional Relaxor
 Behavior of the Sr2NaNb5O15 Bronze
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12091
_journal_page_last               12098
_journal_paper_doi               10.1021/ic2016098
_journal_volume                  50
_journal_year                    2011
_chemical_formula_structural     Sr2NaNb5O15
_chemical_formula_sum            'Na30.72 Nb160 O480 Sr65.15'
_chemical_formula_weight         28960.03
_chemical_name_common            Sr2NaNb5O15
_chemical_name_systematic        Sr2NaNb5O15
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I -2a -2a'
_symmetry_space_group_name_H-M   'I m 2 a'
_audit_update_record
;
2011-07-28 # Formatted by publCIF
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   34.988(3)
_cell_length_b                   34.908(3)
_cell_length_c                   7.7912(1)
_cell_measurement_temperature    100
_cell_volume                     9515.9(12)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  goniometer
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.5405
_exptl_crystal_colour            white
_pd_meas_2theta_range_inc        0.050017
_pd_meas_2theta_range_max        145.95000
_pd_meas_2theta_range_min        0.10000
_pd_meas_number_of_points        2918
_pd_proc_2theta_range_inc        0.050017
_pd_proc_2theta_range_max        146.1098
_pd_proc_2theta_range_min        0.2598
_pd_proc_ls_prof_R_factor        3.9392
_pd_proc_ls_prof_wR_expected     1.5054
_pd_proc_ls_prof_wR_factor       5.1375
_pd_proc_wavelength              1.597030
_refine_ls_goodness_of_fit_all   11.6464
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     318
_refine_ls_R_I_factor            5.1798
_cod_data_source_file            ic2016098_si_001_1.cif
_cod_data_source_block           Sr2NaNb5O15_100K
_cod_database_code               4327012
_pd_proc_ls_prof_cr_factor       9.0306
_pd_proc_ls_prof_cwr_factor      10.4725
_pd_proc_ls_prof_cwr_expected    3.0687
_pd_proc_ls_prof_chi2            11.6464
_pd_proc_ls_prof_echi2           11.6464
Structural Effects Behind the Low Temperature Nonconventional Relaxor Behavior of the Sr2NaNb5O15 Bronze
Almudena Torres-Pardo; Ricardo Jiménez; José M. González-Calbet; Ester García-González; Inorganic Chemistry 50 (2011) 12091–12098; doi:10.1021/ic2016098

data_4327013
_publ_contact_author_email       esterg@quim.ucm.es
_publ_contact_author_name        Garc\'ia-Gonz\'alez
_publ_section_title
;
 Structural Effects Behind the Low Temperature Nonconventional Relaxor
 Behavior of the Sr2NaNb5O15 Bronze
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12091
_journal_page_last               12098
_journal_paper_doi               10.1021/ic2016098
_journal_volume                  50
_journal_year                    2011
_chemical_formula_structural     Sr2NaNb5O15
_chemical_formula_sum            'Na3.8 Nb20 O60 Sr8.19'
_chemical_formula_weight         3622.62
_chemical_name_common            Sr2NaNb5O15
_chemical_name_systematic        Sr2NaNb5O15
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I -2a -2a'
_symmetry_space_group_name_H-M   'I m 2 a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   34.996(3)
_cell_length_b                   34.934(3)
_cell_length_c                   7.7891(5)
_cell_measurement_temperature    300
_cell_volume                     9522.6(13)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  goniometer
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_exptl_crystal_colour            white
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        124.99400
_pd_meas_2theta_range_min        5.00800
_pd_meas_number_of_points        7059
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        124.9647
_pd_proc_2theta_range_min        4.9787
_pd_proc_ls_prof_R_factor        8.7301
_pd_proc_ls_prof_wR_expected     6.0308
_pd_proc_ls_prof_wR_factor       12.1112
_pd_proc_wavelength              1.540580
_refine_ls_goodness_of_fit_all   4.0330
_refine_ls_number_parameters     377
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     318
_refine_ls_R_I_factor            5.0677
_cod_data_source_file            ic2016098_si_001_2.cif
_cod_data_source_block           Sr2NaNb5O15_300K
_cod_original_formula_sum        'Na3.80 Nb20 O60 Sr8.19'
_cod_database_code               4327013
_pd_proc_ls_prof_cr_factor       13.0878
_pd_proc_ls_prof_cwr_factor      16.0607
_pd_proc_ls_prof_cwr_expected    7.9974
_pd_proc_ls_prof_chi2            4.0330
_pd_proc_ls_prof_echi2           4.2195
High Dilution of Anionic Vacancies in Sr0.8Ba0.2Fe(O,F)~2.5
Mihai Sturza; Sylvie Daviero-Minaud; Marielle Huvé; Nicolas Renaut; Nicolas Tiercelin; Olivier Mentré; Inorganic Chemistry 50 (2011) 12499–12507; doi:10.1021/ic2014072

data_4327084
_publ_contact_author_address     'UCCS Lille France'
_publ_contact_author_email       olivier.mentre@ensc-lille.fr
_publ_contact_author_name        'Olivier Mentr\'e'
_publ_section_title
;
 High Dilution of Anionic Vacancies in Sr0.8Ba0.2Fe(O,F)~2.5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12499
_journal_page_last               12507
_journal_paper_doi               10.1021/ic2014072
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ba0.5 Fe2.5 O4.1 Sr2'
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   3.92688
_cell_length_b                   3.92688
_cell_length_c                   7.93329
_cell_volume                     122.334
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.22523
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050024
_pd_meas_2theta_range_max        121.05000
_pd_meas_2theta_range_min        4.60000
_pd_meas_number_of_points        2330
_pd_proc_2theta_range_inc        0.050024
_pd_proc_2theta_range_max        121.1473
_pd_proc_2theta_range_min        4.6973
_pd_proc_ls_prof_R_factor        2.6838
_pd_proc_ls_prof_wR_expected     1.2230
_pd_proc_ls_prof_wR_factor       3.6304
_pd_proc_wavelength              1.225230
_refine_ls_number_parameters     21
_refine_ls_number_reflns         153
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.3340
_cod_data_source_file            ic2014072_si_002.cif
_cod_data_source_block           pppppppppppppppp
_cod_original_cell_volume        122.33453
_cod_original_formula_sum        'Sr2 Ba0.5 Fe2.5 O4.1'
_cod_database_code               4327084
_pd_proc_ls_prof_cr_factor       10.5568
_pd_proc_ls_prof_cwr_factor      9.2983
_pd_proc_ls_prof_cwr_expected    3.1323
_pd_proc_ls_prof_chi2            8.8120
_pd_proc_ls_prof_echi2           8.8887
Structural and electrical investigation of oxide ion and proton conducting titanium cuspidines
Martín-Sedeño, M. C.; Marrero-López, D.; Losilla, E. R.; León-Reina, L.; Bruque, S.; Núñez, P.; Aranda, M. A. G.; Chemistry of Materials 17 (2005) 5989–5998; doi:10.1021/cm051117v

data_4001604
_publ_section_title
;
 Structural and electrical investigation of oxide ion and proton conducting
 titanium cuspidines
;
_journal_coden_ASTM              CMATEX
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5989
_journal_page_last               5998
_journal_paper_doi               10.1021/cm051117v
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'Ga0.25 La O2.39 Ti0.25'
_chemical_formula_weight         206.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_author_name               'Aranda, M. A. G.'
_audit_creation_date             2005-05-05T18:07
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-05-05T18:07  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.689(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   7.96293(15)
_cell_length_b                   11.09998(23)
_cell_length_c                   11.8294(4)
_cell_volume                     984.45(5)
_computing_structure_refinement  GSAS
_pd_block_id
2005-05-05T18:07|La4(Ga10Ti10O75)O2_RT_phase1|M.A.G.Aranda||
_pd_phase_name
'from C:/Rietveld/Mcarmen/Serie_La2TiO5/La4Ga1Ti1O9.5/TI1P21N.EXP'
_pd_proc_ls_prof_R_factor        0.0277
_pd_proc_ls_prof_wR_factor       0.0395
_refine_ls_goodness_of_fit_all   3.02
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_cod_duplicate_entry             4000625
_cod_data_source_file            cm051117vrom20050526_040813.cif
_cod_data_source_block           La4(Ga10Ti10O75)O2_RT_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (168
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (201 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4001604
Copper(II) and cobalt(III) pyridoxal thiosemicarbazone complexes with nitroprusside as counterion: syntheses, electronic properties, and antileukemic activity.
Belicchi-Ferrari, Marisa; Bisceglie, Franco; Casoli, Claudio; Durot, Stéphanie; Morgenstern-Badarau, Irène; Pelosi, Giorgio; Pilotti, Elisabetta; Pinelli, Silvana; Tarasconi, Pieralberto; Journal of medicinal chemistry 48 (2005) 1671–1675; doi:10.1021/jm049529n

data_1506349
_publ_section_title
;
 Copper(II) and cobalt(III) pyridoxal thiosemicarbazone complexes with
 nitroprusside as counterion: syntheses, electronic properties, and
 antileukemic activity.
;
_journal_issue                   5
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              1671
_journal_page_last               1675
_journal_paper_doi               10.1021/jm049529n
_journal_volume                  48
_journal_year                    2005
_chemical_formula_sum            'C14 H16 Cu Fe N10 O5 S'
_chemical_formula_weight         555.80
_chemical_melting_point_gt       300
_chemical_name_systematic
' catena-\m O-pyridoxalthiosemicarbazonenitroprussidocopper(II) dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 115.98(1)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4.00
_cell_length_a                   13.157(3)
_cell_length_b                   13.641(3)
_cell_length_c                   14.205(4)
_cell_volume                     2291.8(10)
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.6985
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.6108
_exptl_crystal_description       ' prism'
_exptl_crystal_F_000             1124.0
_refine_ls_goodness_of_fit_all   0.99
_refine_ls_number_parameters     354
_refine_ls_number_reflns         12894
_refine_ls_R_factor_all          0.0479
_refine_ls_wR_factor_all         0.1600
_cod_data_source_file            jm049529nsi20040616_115222.cif
_cod_data_source_block           (4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 300' was changed to
'300' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2292(1)
_cod_original_sg_symbol_H-M      ' P21/n  '
_cod_original_formula_sum        'C14 H16 Cu1 Fe1 N10 O5 S1 '
_cod_database_code               1506349