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_7227893
_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          'C6 H4 Br2 N2 Ni'
_chemical_formula_moiety         'C6 H4 Br2 N2 Ni'
_chemical_formula_structural     'C6 H4 Br2 N2 Ni'
_chemical_formula_sum            'C6 H4 Br2 N2 Ni'
_chemical_formula_weight         322.63
_chemical_name_common            Dibromo(4-cyanopyridine)Nickel
_chemical_name_systematic        Dibromo(4-cyanopyridine)Nickel
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2'
_space_group_name_H-M_alt        'P 1 1 2/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                90.4227(69)
_cell_formula_units_Z            2
_cell_length_a                   9.48269(14)
_cell_length_b                   12.34678(29)
_cell_length_c                   3.689770(52)
_cell_measurement_temperature    298
_cell_volume                     431.989(13)
_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 yellow '
_exptl_crystal_density_diffrn    2.480
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_min        5
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     '[110]'
_pd_proc_ls_profile_function
;
modified spherical harmonics( LIT?!)
;
_pd_proc_ls_prof_R_factor        0.03548
_pd_proc_ls_prof_wR_expected     0.02885
_pd_proc_ls_prof_wR_factor       0.04647
_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   1.628
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    2
_refine_ls_number_parameters     91
_refine_ls_number_restraints     37
_refine_ls_R_I_factor            0.01.57
_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_1
_cod_depositor_comments
'Adding full bibliography for 7227893--7227899.cif.'
_cod_original_cell_volume        431.989(14)
_cod_database_code               7227893