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_7009550
_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 Cu N2 O12 '
_chemical_formula_sum            'C22 H16 Cl4 Cu N2 O12'
_chemical_formula_weight         705.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   'Fourier difference'
_audit_creation_date             'Tue Feb 29 13:17:41 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.53(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.720(4)
_cell_length_b                   9.562(5)
_cell_length_c                   9.656(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      1.5
_cell_volume                     1266.7(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR88
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Mac science/MAX3X'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_UB_11      0.068433
_diffrn_orient_matrix_UB_12      0.024389
_diffrn_orient_matrix_UB_13      -0.025213
_diffrn_orient_matrix_UB_21      -0.022296
_diffrn_orient_matrix_UB_22      0.024245
_diffrn_orient_matrix_UB_23      -0.095920
_diffrn_orient_matrix_UB_31      -0.011506
_diffrn_orient_matrix_UB_32      0.098759
_diffrn_orient_matrix_UB_33      0.029816
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MXC3 sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.071
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3366
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   'psi scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            broun
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             710.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.664
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1912
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0520
_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) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0529
_reflns_number_observed          1912
_reflns_number_total             3087
_reflns_observed_criterion       >1.8sigma(I)
_cod_data_source_file            b001822h.txt
_cod_data_source_block           {(3pyOH2)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) +
0.00022|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) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1266.9(6)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C22 H16 Cl4 Cu N2 O12 '
_cod_database_code               7009550