Dichlorobis(creatinine)cadmium(II)
Okabe, N.; Ikeda, K.; Kohyama, Y.; Sasaki, Y.; Acta Crystallographica Section C 51 (1995) 224–226; doi:10.1107/S0108270194010048

data_2010468
_publ_section_title
;
 Dichlorobis(creatinine)cadmium(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              224
_journal_page_last               226
_journal_paper_doi               10.1107/S0108270194010048
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H14 Cd1 Cl2 N6 O2'
_chemical_formula_sum            'C8 H14 Cd Cl2 N6 O2'
_chemical_formula_weight         409.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                101.300(10)
_cell_angle_beta                 107.170(10)
_cell_angle_gamma                73.300(10)
_cell_formula_units_Z            2
_cell_length_a                   8.568(2)
_cell_length_b                   12.697(2)
_cell_length_c                   7.1759(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      13.45
_cell_volume                     709.1(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3479
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  1.04
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      1.909(8)
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2924
_refine_ls_R_factor_obs          0.022
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          2924
_reflns_number_total             3263
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1089.cif
_cod_data_source_block           hu1089_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        709.2(2)
_cod_original_formula_sum        'C8 H14 Cd1 Cl2 N6 O2'
_cod_database_code               2010468