<i>catena</i>-Poly[[bis(2-methoxyaniline-κ<i>N</i>)cadmium]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]
Chemli, Rakia; Kamoun, Slaheddine; Roisnel, Thierry; Acta Crystallographica Section E 69 (2013) m292–m293; doi:10.1107/S1600536813010738

data_2238011
_publ_section_title
;
 <i>catena</i>-Poly[[bis(2-methoxyaniline-\k<i>N</i>)cadmium]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
;
_journal_coeditor_code           RZ5058
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m292
_journal_page_last               m293
_journal_paper_doi               10.1107/S1600536813010738
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (N C S)2 (C7 H9 N O)2]'
_chemical_formula_moiety         'C16 H18 Cd N4 O2 S2'
_chemical_formula_sum            'C16 H18 Cd N4 O2 S2'
_chemical_formula_weight         474.89
_chemical_name_systematic
<i>catena</i>-Poly[[bis(2-methoxyaniline-\k<i>N</i>)cadmium]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   6.6860(2)
_cell_length_b                   23.3658(7)
_cell_length_c                   24.3281(8)
_cell_measurement_reflns_used    5155
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.06
_cell_volume                     3800.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Berndt, 2001) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16897
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      1.593
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+1.4548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                3262
_reflns_number_total             4210
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5058.cif
_cod_data_source_block           I
_cod_database_code               2238011
_cod_database_fobs_code          2238011