The two-dimensional coordination polymer poly[[bis(3-methylpyridine)cadmium(II)]-tetra-μ-cyano-nickel(II)]
Aygün, Muhittin; Utlu, Gökhan; Gökçe, Aytaç Gürhan; Akyüz, Sevim; Özbey, Süheyla; Acta Crystallographica Section C 61 (2005) m117–m118; doi:10.1107/S0108270105000636

data_2014693
_publ_section_title
;
 The two-dimensional coordination polymer
 poly[[bis(3-methylpyridine)cadmium(II)]-tetra-\m-cyano-nickel(II)]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m117
_journal_page_last               m118
_journal_paper_doi               10.1107/S0108270105000636
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd Ni (C N)4 (C6 H7 N)2]'
_chemical_formula_moiety         'C16 H14 Cd N6 Ni'
_chemical_formula_sum            'C16 H14 Cd N6 Ni'
_chemical_formula_weight         461.44
_chemical_name_systematic
;
poly[[bis(3-methylpyridine)cadmium(II)]-tetra-\m-cyano-nickel(II)]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 107.060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5198(16)
_cell_length_b                   7.3512(7)
_cell_length_c                   7.6309(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.73
_cell_measurement_theta_min      10.62
_cell_volume                     885.92(15)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1793
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.597
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0623P)^2^+0.7317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                937
_reflns_number_total             972
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1364.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        885.92(14)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2014693
_cod_database_fobs_code          2014693