4-Cyanopyridine, a versatile mono- and bidentate ligand. Crystal structures of related coordination polymers determined by X-ray powder diffraction
Zhao, Haishuang; Bodach, Alexander; Heine, Miriam; Krysiak, Yasar; Glinnemann, Jürgen; Alig, Edith; Fink, Lothar; Schmidt, Martin U.; CrystEngComm 19 (2017) 2216–; doi:10.1039/C7CE00425G

data_7227894
_publ_section_title
;
 4-Cyanopyridine, a versatile mono- and bidentate ligand. Crystal
 structures of related coordination polymers determined by X-ray powder
 diffraction
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2216
_journal_paper_doi               10.1039/C7CE00425G
_journal_volume                  19
_journal_year                    2017
_chemical_formula_iupac          'C12 H8 Br2 N4 Ni'
_chemical_formula_moiety         'C12 H8 Br2 N4 Ni'
_chemical_formula_structural     'C12 H8 Br2 N4 Ni'
_chemical_formula_sum            'C12 H8 Br2 N4 Ni'
_chemical_formula_weight         426.71
_chemical_name_common            Dibromo-bis(4-cyanopyridine)Nickel
_chemical_name_systematic        Dibromo-bis(4-cyanopyridine)Nickel
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_audit_update_record
;
2017-02-28 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.69813(38)
_cell_length_b                   7.29357(11)
_cell_length_c                   3.735946(42)
_cell_measurement_temperature    298
_cell_volume                     727.481(17)
_computing_cell_refinement       'DASH (David <i> et al.</i> , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'
_computing_data_reduction        'DASH (David <i>et al.</i>, 2004)'
_computing_molecular_graphics    'MERCURY (Macrea <i>et al.</i>)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2004)'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'lin psd'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_colour            ' light green'
_exptl_crystal_density_diffrn    1.949
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        3
_pd_meas_scan_method             step
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_min        3
_pd_proc_info_excluded_regions   '21.7-22.0;  31.0-31.3'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     '[200]'
_pd_proc_ls_profile_function
;
modified spherical harmonics( LIT?!)
;
_pd_proc_ls_prof_R_factor        0.03499
_pd_proc_ls_prof_wR_expected     0.03109
_pd_proc_ls_prof_wR_factor       0.04603
_pd_spec_mounting
;
Specimen was sealed in a 0.7 mm diameter borosilicate glass capillary 
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              0.7
_pd_spec_size_thick              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.481
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    1
_refine_ls_number_parameters     71
_refine_ls_number_restraints     33
_refine_ls_R_I_factor            0.01613
_refine_ls_weighting_details     w=1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c7ce00425g2.cif
_cod_data_source_block           NiBr2_4-cypy_2
_cod_depositor_comments
'Adding full bibliography for 7227893--7227899.cif.'
_cod_original_sg_symbol_H-M      'P  n n m'
_cod_database_code               7227894