Poly[(acetonitrile-κ<i>N</i>)-μ~3~-thiocyanato-κ^3^<i>N</i>:<i>S</i>:<i>S</i>-μ~2~-thiocyanato-κ^2^<i>N</i>:<i>S</i>-cadmium]
Reinert, Thorben; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 69 (2013) m398–; doi:10.1107/S1600536813015870

data_2238296
_publ_section_title
;
 Poly[(acetonitrile-\k<i>N</i>)-\m~3~-thiocyanato-\k^3^<i>N</i>:<i>S</i>:<i>S</i>-\m~2~-thiocyanato-\k^2^<i>N</i>:<i>S</i>-cadmium]
;
_journal_coeditor_code           ZL2553
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m398
_journal_paper_doi               10.1107/S1600536813015870
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (N C S)2 (C2 H3 N)]'
_chemical_formula_moiety         'C4 H3 Cd N3 S2'
_chemical_formula_sum            'C4 H3 Cd N3 S2'
_chemical_formula_weight         269.61
_chemical_name_systematic
Poly[(acetonitrile-\k<i>N</i>)-\m~3~-thiocyanato-\k^3^<i>N</i>:<i>S</i>:<i>S</i>-\m~2~-thiocyanato-\k^2^<i>N</i>:<i>S</i>-cadmium]
_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                   13.0939(7)
_cell_length_b                   8.9752(5)
_cell_length_c                   14.2986(11)
_cell_measurement_reflns_used    22741
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      1.9
_cell_volume                     1680.38(18)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and
DIAMOND (Brandenburg, 2011)
;
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS92 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi scans'
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22741
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.023
_exptl_absorpt_correction_T_max  0.7989
_exptl_absorpt_correction_T_min  0.4465
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.1040
_exptl_crystal_size_mid          0.0870
_exptl_crystal_size_min          0.0447
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.890
_refine_ls_extinction_coef       0.0100(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+2.7680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                1943
_reflns_number_total             2022
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2553.cif
_cod_data_source_block           I
_cod_database_code               2238296
_cod_database_fobs_code          2238296