One-dimensional zinc-based coordination polymers incorporating cyanate anions
Bond, Andrew D.; McKenzie, Christine J.; Acta Crystallographica Section C 61 (2005) m519–m522; doi:10.1107/S0108270105033962

data_2015137
_publ_section_title
;
 One-dimensional zinc-based coordination polymers incorporating cyanate
 anions
;
_journal_coeditor_code           FG1873
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m519
_journal_page_last               m522
_journal_paper_doi               10.1107/S0108270105033962
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (N C O)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C10 H8 N2 , Zn 2+ , 2N C O -'
_chemical_formula_sum            'C12 H8 N4 O2 Zn'
_chemical_formula_weight         305.59
_chemical_name_systematic
;
catena-Poly[[dicyanatozinc(II)]-\m-4,4'-bipyridine-\k^2^N:N']
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.024(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   14.3880(10)
_cell_length_b                   16.483(2)
_cell_length_c                   26.438(3)
_cell_measurement_reflns_used    1757
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      3.22
_cell_volume                     6270.0(11)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker Nonius, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Nonius X8 APEXII CCD area-detector'
_diffrn_measurement_method       'thin-slice \w and \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  0.1304
_diffrn_reflns_av_sigmaI/netI    0.2486
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34766
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         3.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS: Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.900
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         12763
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.2055
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.2209
_reflns_number_gt                5045
_reflns_number_total             12763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1873.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015137
_cod_database_fobs_code          2015137