4,4'-Oxydianilinium Tetrachlorocadmate(II), an Intercalation Compound
Huang, X.-Y.; Ye, Q.; Meng, Q.-J.; You, X.-Z.; Acta Crystallographica Section C 51 (1995) 2285–2287; doi:10.1107/S0108270195005762

data_2004149
_publ_section_title
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 4,4'-Oxydianilinium Tetrachlorocadmate(II), an Intercalation Compound
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2285
_journal_page_last               2287
_journal_paper_doi               10.1107/S0108270195005762
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H14 Cd Cl4 N2 O1'
_chemical_formula_sum            'C12 H14 Cd Cl4 N2 O'
_chemical_formula_weight         456.48
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.286(2)
_cell_length_b                   7.408(2)
_cell_length_c                   30.52(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.95
_cell_measurement_theta_min      13.97
_cell_volume                     1647.3(8)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1747
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            'faint brown'
_exptl_crystal_density_diffrn    1.84
_exptl_crystal_description       cubic
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.987
_refine_ls_extinction_coef       5.2556E-6
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   1.86
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1272
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1340
_reflns_number_total             1747
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            kh1005.cif
_cod_data_source_block           kh1005a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1648.0(10)
_cod_database_code               2004149