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_7009549
_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_sum            'C22 H16 Cl4 Cu N2 O12'
_chemical_formula_weight         705.73
_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 07:44:29 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                113.17(2)
_cell_angle_beta                 117.23(1)
_cell_angle_gamma                71.65(2)
_cell_formula_units_Z            1
_cell_length_a                   9.028(2)
_cell_length_b                   9.797(2)
_cell_length_c                   8.764(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                     625.0(3)
_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      -0.08280
_diffrn_orient_matrix_UB_12      0.07583
_diffrn_orient_matrix_UB_13      0.05042
_diffrn_orient_matrix_UB_21      0.00696
_diffrn_orient_matrix_UB_22      0.07509
_diffrn_orient_matrix_UB_23      -0.04653
_diffrn_orient_matrix_UB_31      -0.09511
_diffrn_orient_matrix_UB_32      -0.03585
_diffrn_orient_matrix_UB_33      -0.11548
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.089
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3062
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        1.04
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   'psi scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             355.00
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_exptl_crystal_size_mid          0.100
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_refine_diff_density_max         0.33
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.583
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0349
_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         0.0335
_reflns_number_observed          1966
_reflns_number_total             2873
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b001822h.txt
_cod_data_source_block           {(4pyOH2)2[Cu(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        625.0(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C22 H16 Cl4 Cu N2 O12 '
_cod_database_code               7009549