Crystal structure of poly[[μ-4-(hydroxymethyl)pyridine-κ^2^<i>N</i>:<i>O</i>][4-(hydroxymethyl)pyridine-κ<i>N</i>](μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>)(thiocyanato-κ<i>N</i>)cadmium]
Werner, Julia; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 71 (2015) m129–m130; doi:10.1107/S2056989015008890

data_2240620
_publ_section_title
;
 Crystal structure of
 poly[[\m-4-(hydroxymethyl)pyridine-\k^2^<i>N</i>:<i>O</i>][4-(hydroxymethyl)pyridine-\k<i>N</i>](\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>)(thiocyanato-\k<i>N</i>)cadmium]
;
_journal_coeditor_code           WM5156
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m129
_journal_page_last               m130
_journal_paper_doi               10.1107/S2056989015008890
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd (N C S)2 (C6 H7 N O)2]'
_chemical_formula_moiety         'C14 H14 Cd N4 O2 S2'
_chemical_formula_sum            'C14 H14 Cd N4 O2 S2'
_chemical_formula_weight         446.81
_chemical_name_systematic
;
Poly[[\m-4-(hydroxymethyl)pyridine-\k^2^<i>N</i>:<i>O</i>][4-\
(hydroxymethyl)pyridine-\k<i>N</i>](\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>)\
(thiocyanato-\k<i>N</i>)cadmium]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.965(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9124(3)
_cell_length_b                   20.3261(6)
_cell_length_c                   7.9722(2)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.739
_cell_measurement_theta_min      1.941
_cell_volume                     1700.08(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, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25370
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.739
_diffrn_reflns_theta_min         1.941
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.6715
_exptl_absorpt_correction_T_min  0.5263
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-SHAPE</i> and <i>X-RED 32</i>; Stoe, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+1.0598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                3259
_reflns_number_total             3597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5156sup1.cf
_cod_data_source_block           I
_cod_database_code               2240620
_shelx_hkl_checksum              95461
_shelx_res_checksum              17616
_shelxl_version_number           .2013
_cod_database_fobs_code 2240620