<i>catena</i>-Poly[(dichloridocadmium)-di-μ-chlorido-[bis(morpholinium-κ<i>O</i>)cadmium]-di-μ-chlorido]
Wang, Wen-xiang; Dai, Jing; Acta Crystallographica Section E 67 (2011) m1144–; doi:10.1107/S160053681102914X

data_2231181
_publ_section_title
;
 <i>catena</i>-Poly[(dichloridocadmium)-di-\m-chlorido-[bis(morpholinium-\k<i>O</i>)cadmium]-di-\m-chlorido]
;
_journal_coeditor_code           JH2310
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1144
_journal_paper_doi               10.1107/S160053681102914X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd2 Cl6 (C4 H10 N O)2]'
_chemical_formula_moiety         'C8 H20 Cd2 Cl6 N2 O2'
_chemical_formula_sum            'C8 H20 Cd2 Cl6 N2 O2'
_chemical_formula_weight         613.78
_chemical_name_systematic
;
<i>catena</i>-Poly[(dichloridocadmium)-di-\m-chlorido-
[bis(morpholinium-\k<i>O</i>)cadmium]-di-\m-chlorido]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0496(14)
_cell_length_b                   14.404(3)
_cell_length_c                   17.583(4)
_cell_measurement_reflns_used    1977
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.470
_cell_measurement_theta_min      3.0701
_cell_volume                     1785.4(7)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18533
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.4500
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+0.3409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                3893
_reflns_number_total             4100
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2310.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'p 2ac 2ab'
_cod_database_code               2231181
_cod_database_fobs_code          2231181