LMucko/crystallography-open-database huggingface dataset:
; Chemical Communications  (2006) –; doi:10.1039/b603197h

data_7101094
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b603197h
_journal_year                    2006
_chemical_formula_sum            'C24 H20 P2 Se3'
_chemical_formula_weight         607.22
_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                106.562(5)
_cell_angle_beta                 100.360(5)
_cell_angle_gamma                110.862(4)
_cell_formula_units_Z            2
_cell_length_a                   9.279(3)
_cell_length_b                   11.260(3)
_cell_length_c                   13.075(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1161.6(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.736
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7101094
Metal complexes of bis(di-alkylselenophosphinyl)selenide [(R2PSe2)Se]: [M(R2PSe2)n] (M = ZnII, CdII, PbII, InIII, GaIII, CuI, , BiIII, NiII; R = iPr, Ph) and MoV2O2Se2(Se2PiPr2)2]
Nguyen, Chinh Q.; Adeogun, Adekunle; Afzaal, Mohammad; Malik, Mohammad A.; O'Brien, Paul; Chemical Communications (Cambridge, United Kingdom)  (2006) 2182–2184; doi:10.1039/b603198f

data_7101095
_publ_section_title
;
 Metal complexes of
 bis(di-alkylselenophosphinyl)selenide [(R2PSe2)Se]: [M(R2PSe2)n] (M =
 ZnII, CdII, PbII, InIII, GaIII, CuI, , BiIII, NiII; R = iPr, Ph) and
 MoV2O2Se2(Se2PiPr2)2]
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   20
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2182
_journal_page_last               2184
_journal_paper_doi               10.1039/b603198f
_journal_year                    2006
_chemical_formula_sum            'C12 H28 Mo2 O2 P2 Se6'
_chemical_formula_weight         931.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.671(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5073(12)
_cell_length_b                   14.1178(15)
_cell_length_c                   16.0926(17)
_cell_measurement_temperature    100(2)
_cell_volume                     2591.0(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.389
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7101095
Metal complexes of bis(di-alkylselenophosphinyl)selenide [(R2PSe2)Se]: [M(R2PSe2)n] (M = ZnII, CdII, PbII, InIII, GaIII, CuI, , BiIII, NiII; R = iPr, Ph) and MoV2O2Se2(Se2PiPr2)2]
Nguyen, Chinh Q.; Adeogun, Adekunle; Afzaal, Mohammad; Malik, Mohammad A.; O'Brien, Paul; Chemical Communications (Cambridge, United Kingdom)  (2006) 2182–2184; doi:10.1039/b603198f

data_7101096
_publ_section_title
;
 Metal complexes of
 bis(di-alkylselenophosphinyl)selenide [(R2PSe2)Se]: [M(R2PSe2)n] (M =
 ZnII, CdII, PbII, InIII, GaIII, CuI, , BiIII, NiII; R = iPr, Ph) and
 MoV2O2Se2(Se2PiPr2)2]
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   20
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2182
_journal_page_last               2184
_journal_paper_doi               10.1039/b603198f
_journal_year                    2006
_chemical_formula_sum            'C24 H56 Cu4 P4 Se8'
_chemical_formula_weight         1354.41
_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
_cell_angle_beta                 91.453(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9380(16)
_cell_length_b                   17.527(2)
_cell_length_c                   18.617(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4220.3(9)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.132
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7101096
Metal complexes of bis(di-alkylselenophosphinyl)selenide [(R2PSe2)Se]: [M(R2PSe2)n] (M = ZnII, CdII, PbII, InIII, GaIII, CuI, , BiIII, NiII; R = iPr, Ph) and MoV2O2Se2(Se2PiPr2)2]
Nguyen, Chinh Q.; Adeogun, Adekunle; Afzaal, Mohammad; Malik, Mohammad A.; O'Brien, Paul; Chemical Communications (Cambridge, United Kingdom)  (2006) 2182–2184; doi:10.1039/b603198f

data_7101097
_publ_section_title
;
 Metal complexes of
 bis(di-alkylselenophosphinyl)selenide [(R2PSe2)Se]: [M(R2PSe2)n] (M =
 ZnII, CdII, PbII, InIII, GaIII, CuI, , BiIII, NiII; R = iPr, Ph) and
 MoV2O2Se2(Se2PiPr2)2]
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   20
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2182
_journal_page_last               2184
_journal_paper_doi               10.1039/b603198f
_journal_year                    2006
_chemical_formula_sum            'C18 H42 In P3 Se6'
_chemical_formula_weight         940.01
_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
_cell_angle_beta                 92.853(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.925(3)
_cell_length_b                   10.4450(17)
_cell_length_c                   37.635(6)
_cell_measurement_temperature    100(2)
_cell_volume                     6252.3(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.997
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7101097
Metal complexes of bis(di-alkylselenophosphinyl)selenide [(R2PSe2)Se]: [M(R2PSe2)n] (M = ZnII, CdII, PbII, InIII, GaIII, CuI, , BiIII, NiII; R = iPr, Ph) and MoV2O2Se2(Se2PiPr2)2]
Nguyen, Chinh Q.; Adeogun, Adekunle; Afzaal, Mohammad; Malik, Mohammad A.; O'Brien, Paul; Chemical Communications (Cambridge, United Kingdom)  (2006) 2182–2184; doi:10.1039/b603198f

data_7101098
_publ_section_title
;
 Metal complexes of
 bis(di-alkylselenophosphinyl)selenide [(R2PSe2)Se]: [M(R2PSe2)n] (M =
 ZnII, CdII, PbII, InIII, GaIII, CuI, , BiIII, NiII; R = iPr, Ph) and
 MoV2O2Se2(Se2PiPr2)2]
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   20
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2182
_journal_page_last               2184
_journal_paper_doi               10.1039/b603198f
_journal_year                    2006
_chemical_formula_sum            'C18 H42 Ga P3 Se6'
_chemical_formula_weight         894.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.457(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7140(12)
_cell_length_b                   20.684(3)
_cell_length_c                   16.941(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3012.0(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.974
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7101098
An achiral form of the hexameric resorcin[4]arene capsule sustained by hydrogen bonding with alcohols
K.T. Holman; Onome Ugono; Chemical Communications  (2006) –; doi:10.1039/b604148e

data_7101099
_publ_section_title
;
An achiral form of the hexameric resorcin[4]arene
capsule sustained by hydrogen bonding with alcohols
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b604148e
_journal_year                    2006
_chemical_formula_moiety         'C32H32O8, H2O, C8H18O'
_chemical_formula_sum            'C264 H358 O59'
_chemical_formula_weight         4475.50
_chemical_name_common
'C-methyl-calix(4)resorcinare, water, 2-ethylhexanol complex'
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   34.976(3)
_cell_length_b                   34.976(3)
_cell_length_c                   18.246(3)
_cell_measurement_temperature    188(2)
_cell_volume                     19330(4)
_diffrn_ambient_temperature      188(2)
_exptl_crystal_density_diffrn    1.153
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Rhomboedral' was replaced with
'rhombohedral' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'R ? ?'
_cod_database_code               7101099
Convenient, scalable and flexible method for the preparation of imidazolium salts with previously inaccessible substitution patterns
A. Furstner; M. Alcarazo; V. Cesar; C.W. Lehmann; Chemical Communications  (2006) –; doi:10.1039/b604236h

data_7101100
_publ_section_title
;
Convenient, scalable and flexible method for the preparation of
imidazolium salts with previously inaccessible substitution
patterns
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b604236h
_journal_year                    2006
_chemical_formula_moiety         'C15 H23 Cl N2 O5'
_chemical_formula_sum            'C15 H23 Cl N2 O5'
_chemical_formula_weight         346.80
_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
_cell_angle_beta                 97.388(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5277(4)
_cell_length_b                   8.3692(3)
_cell_length_c                   17.3259(6)
_cell_measurement_temperature    100
_cell_volume                     1657.68(10)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.390
_cod_depositor_comments
;
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 2.4.1 from 2010-06-29 (26
times).

'_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 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7101100
Convenient, scalable and flexible method for the preparation of imidazolium salts with previously inaccessible substitution patterns
A. Furstner; M. Alcarazo; V. Cesar; C.W. Lehmann; Chemical Communications  (2006) –; doi:10.1039/b604236h

data_7101101
_publ_section_title
;
Convenient, scalable and flexible method for the preparation of
imidazolium salts with previously inaccessible substitution
patterns
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b604236h
_journal_year                    2006
_chemical_formula_moiety         'C24 H31 N2, Cl O4'
_chemical_formula_sum            'C24 H31 Cl N2 O4'
_chemical_formula_weight         446.96
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.3070(10)
_cell_angle_beta                 88.7100(10)
_cell_angle_gamma                60.7890(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5248(2)
_cell_length_b                   9.5297(2)
_cell_length_c                   15.4459(4)
_cell_measurement_temperature    100
_cell_volume                     1203.33(5)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.234
_cod_depositor_comments
;
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 2.4.1 from 2010-06-29 (32
times).

'_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 (31 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7101101
; Chemical Communications  (2006) –; doi:10.1039/b604236h

data_7101102
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b604236h
_journal_year                    2006
_chemical_formula_moiety         'C17 H24 N O3, Cl O4'
_chemical_formula_sum            'C17 H24 Cl N O7'
_chemical_formula_weight         389.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.132(5)
_cell_angle_beta                 87.076(6)
_cell_angle_gamma                69.773(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5374(10)
_cell_length_b                   10.5798(14)
_cell_length_c                   10.6445(14)
_cell_measurement_temperature    100
_cell_volume                     963.0(2)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.344
_cod_depositor_comments
;
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 2.4.1 from 2010-06-29 (26
times).

'_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 (24 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7101102
Synthesis and Crystal Structure of Li4BH4(NH2)3
P.A.Chater; W.I.F.David; S.R.Johnson; P.P.Edwards; P.A.Anderson; Chemical Communications  (2006) –; doi:10.1039/b518243c

data_7101189
_publ_section_title
'Synthesis and Crystal Structure of Li4BH4(NH2)3'
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b518243c
_journal_year                    2006
_chemical_formula_moiety         '(Li 1+)4, (B H4 1-), (N H2 1-)3'
_chemical_formula_sum            'B H10 Li4 N3'
_chemical_formula_weight         90.70
_chemical_name_common            Li4BH4(NH2)3
_chemical_name_systematic        Li4BH4(NH2)3
_space_group_IT_number           199
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      199
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.66445(1)
_cell_length_b                   10.66445(1)
_cell_length_c                   10.66445(1)
_cell_measurement_reflns_used    354
_cell_measurement_theta_max      87.0
_cell_measurement_theta_min      2.0
_cell_volume                     1212.875(3)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80022
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF beamline ID31'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    0.99
_cod_data_source_file            b518243c.txt
_cod_original_formula_sum        'Li4 B N3 H10'
_cod_database_code               7101189
Synthesis and Crystal Structure of Li4BH4(NH2)3
P.A.Chater; W.I.F.David; S.R.Johnson; P.P.Edwards; P.A.Anderson; Chemical Communications  (2006) –; doi:10.1039/b518243c

data_7101190
_publ_section_title
'Synthesis and Crystal Structure of Li4BH4(NH2)3'
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b518243c
_journal_year                    2006
_chemical_formula_moiety         '(Li 1+)4, (B H4 1-), (N H2 1-)3'
_chemical_formula_sum            'B H10 Li4 N3'
_chemical_formula_weight         90.70
_chemical_name_common            Li4BH4(NH2)3
_chemical_name_systematic        Li4BH4(NH2)3
_space_group_IT_number           199
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      199
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6738(2)
_cell_length_b                   10.6738(2)
_cell_length_c                   10.6738(2)
_cell_measurement_reflns_used    354
_cell_measurement_theta_max      87.0
_cell_measurement_theta_min      2.0
_cell_volume                     1216.05(9)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80022
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            354
_diffrn_reflns_theta_max         87.0
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF beamline ID31'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    0.99
_reflns_number_total             354
_cod_data_source_file            b518243c.txt
_cod_original_formula_sum        'Li4 B N3 H10'
_cod_database_code               7101190
Reversible lithium insertion and copper extrusion in layered oxysulfides
Simon Clarke; Oliver J. Rutt; Gareth R. Williams; Chemical Communications  (2006) –; doi:10.1039/b605105g

data_7101263
_publ_section_title
;
Reversible lithium insertion and copper extrusion in
layered oxysulfides
;
_journal_issue                   27
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b605105g
_journal_year                    2006
_chemical_formula_sum            'Li1.89 Mn O2 S2 Sr2'
_chemical_formula_weight         339.39
_chemical_name_systematic        ' Strontium lithium manganese oxide sulfide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.07036(8)
_cell_length_b                   4.07036
_cell_length_c                   17.8721(4)
_cell_measurement_temperature    295
_cell_volume                     296.101(15)
_computing_structure_refinement  GSAS
_pd_block_id
2006-04-06T16:45|OJR181_1LI_phase1|Simon_Clarke||
_pd_phase_name                   Sr2MnO2Li2S2
_pd_proc_ls_prof_R_factor        0.0249
_pd_proc_ls_prof_wR_factor       0.0178
_refine_ls_goodness_of_fit_all   1.91
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b605105g.txt
_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 (62
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 (385 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '295K' was changed to '295' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7101263