Poly[(μ-1,3-thiocyanato-κ<i>N</i>,<i>S</i>)(isonicotinato-κ<i>N</i>,<i>O</i>)(ethanol-κ<i>O</i>)cadmium(II)]
Neumann, Tristan; Werner, Julia; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 68 (2012) m1338–; doi:10.1107/S1600536812040913

data_2236127
_publ_section_title
;
 Poly[(\m-1,3-thiocyanato-\k<i>N</i>,<i>S</i>)(isonicotinato-\k<i>N</i>,<i>O</i>)(ethanol-\k<i>O</i>)cadmium(II)]
;
_journal_coeditor_code           BT6838
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1338
_journal_paper_doi               10.1107/S1600536812040913
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (N C S) (C6 H4 N O2) (C2 H6 O)]'
_chemical_formula_moiety         'C9 H10 Cd N2 O3 S'
_chemical_formula_sum            'C9 H10 Cd N2 O3 S'
_chemical_formula_weight         338.65
_chemical_name_systematic
;
Poly[(\m-1,3-thiocyanato-\k<i>N</i>,<i>S</i>)(isonicotinato-
\k<i>N</i>,<i>O</i>)(ethanol-\k<i>O</i>)cadmium(II)]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.685(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7778(2)
_cell_length_b                   16.1804(6)
_cell_length_c                   13.0855(6)
_cell_measurement_reflns_used    17537
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.01
_cell_volume                     1219.24(8)
_computing_cell_refinement       'X-AREA (Stoe, 2008)'
_computing_data_collection       'X-AREA (Stoe, 2008)'
_computing_data_reduction        'X-AREA (Stoe, 2008)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       \f
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17537
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0288P)^2^+0.6822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                2545
_reflns_number_total             2920
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6838.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236127
_cod_database_fobs_code          2236127