Structure of CdCl~2~.C~3~H~7~NO~2~
Schaffers, K. I.; Keszler, D. A.; Acta Crystallographica Section C 49 (1993) 1156–1158; doi:10.1107/S0108270192011570

data_2001618
_publ_section_title
;
 Structure of CdCl~2~.C~3~H~7~NO~2~
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1156
_journal_page_last               1158
_journal_paper_doi               10.1107/S0108270192011570
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C3 H7 Cd Cl2 N O2'
_chemical_formula_weight         272.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 116.440(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.240(2)
_cell_length_b                   7.2720(10)
_cell_length_c                   7.987(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     844.6(3)
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2120
_diffrn_reflns_theta_max         37.5
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.155
_exptl_absorpt_correction_T_max  1.44
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   'empirical, DIFABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.14
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         -1.404
_refine_diff_density_min         2.072
_refine_ls_goodness_of_fit_obs   1.95
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1900
_refine_ls_R_factor_obs          0.063
_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         0.088
_reflns_number_observed          1900
_reflns_number_total             2008
_reflns_observed_criterion       F~0~^2^>3\s(F~0~^2^)
_cod_data_source_file            st1025.cif
_cod_data_source_block           st1025_structure_1_of_1
_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 
;
_cod_original_cell_volume        844.7(2)
_cod_original_formula_sum        'C3 H7 Cd1 Cl2 N1 O2'
_cod_database_code               2001618