<i>catena</i>-Poly[[bis(3-acetylpyridine-κ<i>N</i>)cadmium]-di-μ-selenocyanato-κ^2^<i>N</i>:<i>Se</i>;κ^2^<i>Se</i>:<i>N</i>]
Werner, Julia; Boeckmann, Jan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 68 (2012) m704–; doi:10.1107/S1600536812018375

data_2234544
_publ_section_title
;
 <i>catena</i>-Poly[[bis(3-acetylpyridine-\k<i>N</i>)cadmium]-di-\m-selenocyanato-\k^2^<i>N</i>:<i>Se</i>;\k^2^<i>Se</i>:<i>N</i>]
;
_journal_coeditor_code           BT5897
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m704
_journal_paper_doi               10.1107/S1600536812018375
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (N C Se)2 (C7 H7 N O)2]'
_chemical_formula_moiety         'C16 H14 Cd N4 O2 Se2'
_chemical_formula_sum            'C16 H14 Cd N4 O2 Se2'
_chemical_formula_weight         564.63
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(3-acetylpyridine-\k<i>N</i>)cadmium]-di-\m-
selenocyanato-\k^2^<i>N</i>:<i>Se</i>;\k^2^<i>Se</i>:<i>N</i>]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.020(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9447(3)
_cell_length_b                   18.7233(10)
_cell_length_c                   8.7548(5)
_cell_measurement_reflns_used    17180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.18
_cell_volume                     972.05(9)
_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 (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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17180
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.884
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.667
_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    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.465
_refine_ls_extinction_coef       0.0074(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0164P)^2^+1.1235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                2256
_reflns_number_total             2458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5897.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234544
_cod_database_fobs_code          2234544