Organically templated chained chlorocadmates and cadmium-chloro thiocyanates
Yu, Jie-Hui; Wang, Xu-Mei; Ye, Ling; Hou, Qin; Yang, Qing-Feng; Xu, Ji-Qing; CrystEngComm 11 (2009) 1037–; doi:10.1039/b817781c

data_7200549
_publ_section_title
;
 Organically templated chained chlorocadmates and cadmium-chloro
 thiocyanates
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1037
_journal_paper_doi               10.1039/b817781c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C4 H16 Cd2 Cl6 N2 O2'
_chemical_formula_weight         561.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.066(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.803(3)
_cell_length_b                   11.084(5)
_cell_length_c                   10.664(5)
_cell_measurement_temperature    293(2)
_cell_volume                     768.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  P4
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5593
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    3.795
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.211
_refine_diff_density_max         0.558
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                1183
_reflns_number_total             1374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817781c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        768.8(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7200549