Novel layered structures constructed from metal(II)‒chloranilate monomer compounds
Kawata, Satoshi; Kumagai, Hitoshi; Adachi, Keiichi; Kitagawa, Susumu; Journal of the Chemical Society, Dalton Transactions  (2000) 2409–; doi:10.1039/b001822h

data_7009548
_publ_contact_author
;
    Satoshi Kawata
 Department of Chemistry
Shizuoka University
836 Oya, Shizuoka 422-8529, Japan
;
_publ_section_title
;
 Novel layered structures constructed from metal(II)--chloranilate
 monomer compounds
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2409
_journal_paper_doi               10.1039/b001822h
_journal_year                    2000
_chemical_formula_moiety         'C22 H16 Cl4 Co N2 O12 '
_chemical_formula_sum            'C22 H16 Cl4 Co N2 O12'
_chemical_formula_weight         701.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Feb 29 13:18:35 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                94.83(2)
_cell_angle_beta                 100.86(2)
_cell_angle_gamma                95.77(2)
_cell_formula_units_Z            2
_cell_length_a                   9.784(3)
_cell_length_b                   17.088(6)
_cell_length_c                   7.499(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.6
_cell_volume                     1218.2(7)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04320
_diffrn_orient_matrix_UB_12      0.01321
_diffrn_orient_matrix_UB_13      -0.10607
_diffrn_orient_matrix_UB_21      0.07930
_diffrn_orient_matrix_UB_22      -0.03067
_diffrn_orient_matrix_UB_23      0.04406
_diffrn_orient_matrix_UB_31      -0.05322
_diffrn_orient_matrix_UB_32      -0.04882
_diffrn_orient_matrix_UB_33      -0.07385
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.149
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5798
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        -3.39
_diffrn_standards_interval_count 150
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_exptl_crystal_colour            brown
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_exptl_crystal_density_meas      ?
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     373
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0823
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0444
_reflns_number_observed          3762
_reflns_number_total             5609
_reflns_observed_criterion       >0.7sigma(I)
_cod_data_source_file            b001822h.txt
_cod_data_source_block           {(3pyOH2)2[Co(CA)2(H2O)2]}n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1218.2(6)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C22 H16 Cl4 Co N2 O12 '
_cod_database_code               7009548