3-Cyanopyridine as a bridging and terminal ligand in coordination polymers
Heine, Miriam; Fink, Lothar; Schmidt, Martin U.; CrystEngComm 20 (2018) 7556–; doi:10.1039/C8CE01568F

data_7231806
_publ_section_title
;
 3-Cyanopyridine as a bridging and terminal ligand in coordination
 polymers
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7556
_journal_paper_doi               10.1039/C8CE01568F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_iupac          'C12 H8 Br2 Fe N4'
_chemical_formula_moiety         'C12 H8 Br2 Fe N4'
_chemical_formula_structural     'C12 H8 Br2 Fe N4'
_chemical_formula_sum            'C12 H8 Br2 Fe N4'
_chemical_formula_weight         423.87
_chemical_name_common            Dibromo-bis(3-cyanopyridine)iron
_chemical_name_systematic
; 
Catena-dibromo-bis(3-cyanopyridine)iron
;
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.1280(50)
_cell_length_b                   7.1722(14)
_cell_length_c                   3.7881(06)
_cell_measurement_temperature    298
_cell_volume                     737.0(2)
_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            red
_exptl_crystal_density_diffrn    1.91
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        95
_pd_meas_2theta_range_min        3
_pd_meas_number_of_points        9200
_pd_meas_scan_method             step
_pd_proc_2theta_range_max        95
_pd_proc_2theta_range_min        3
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     'no correction'
_pd_proc_ls_profile_function
;
modified spherical harmonics(Coelho, 2007)
;
_pd_proc_ls_prof_R_factor        0.01315
_pd_proc_ls_prof_wR_expected     0.01484
_pd_proc_ls_prof_wR_factor       0.01674
_pd_spec_mounting
;
Specimen was sealed in a 0.5 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   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    1
_refine_ls_number_parameters     67
_refine_ls_number_restraints     29
_refine_ls_R_I_factor            0.01191
_refine_ls_weighting_details     w=1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c8ce01568f6.cif
_cod_data_source_block           FeBr2(3-cypy)2
_cod_depositor_comments
'Adding full bibliography for 7231797--7231808.cif.'
_cod_original_sg_symbol_H-M      'P  n n m'
_cod_database_code               7231806