Coordination compounds built up from MIICl2 and 3-cyanopyridine: double chains, single chains and isolated complexes
Heine, Miriam; Fink, Lothar; Schmidt, Martin U.; CrystEngComm 21 (2019) 4305–; doi:10.1039/C9CE00412B

data_7232978
_publ_section_title
;
 Coordination compounds built up from MIICl2 and 3-cyanopyridine: double
 chains, single chains and isolated complexes
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4305
_journal_paper_doi               10.1039/C9CE00412B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_iupac          'C12 H8 Cl2 Fe N4 '
_chemical_formula_moiety         'C12 H8 Cl2 Fe N4 '
_chemical_formula_structural     'C12 H8 Cl2 Fe N4 '
_chemical_formula_sum            'C12 H8 Cl2 Fe N4'
_chemical_formula_weight         334.97
_chemical_name_common            Catena-bis-chloro-di(3-cyanopyridine)ferrat(II)
_chemical_name_systematic
; 
catena-bis-chloro-di(3-cyanopyridine)ferrat(II)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.5316(67)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.64403(18)
_cell_length_b                   13.81346(76)
_cell_length_c                   13.1192(11)
_cell_measurement_temperature    298
_cell_volume                     653.07(7)
_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, 2018)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2004)'
_diffrn_ambient_temperature      298
_diffrn_detector                 Dectris
_diffrn_detector_type            'Mythen silicon strip detector'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.70930
_diffrn_source_target            STOE
_diffrn_source_type              STOE
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.704
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        60.115
_pd_meas_2theta_range_min        1
_pd_meas_number_of_points        3942
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        60.1156
_pd_proc_2theta_range_min        2.11
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
modified spherical harmonics(Coelho, 2018)
;
_pd_proc_ls_prof_R_factor        0.02682
_pd_proc_ls_prof_wR_expected     0.02260
_pd_proc_ls_prof_wR_factor       0.03448
_pd_spec_mounting
;
Specimen was measured in a boro silicate glass capillary (Hilgenberg).
;
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.525
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    2
_refine_ls_number_parameters     85
_refine_ls_number_restraints     29
_refine_ls_R_I_factor            1.6997
_refine_ls_weighting_details     w=1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c9ce00412b6.cif
_cod_data_source_block           FeCl2(3-cypy)2
_cod_depositor_comments
'Adding full bibliography for 7232977--7232987.cif.'
_cod_original_cell_volume        653.068(75)
_cod_original_formula_sum        'C12 H8 Cl2 Fe N4 '
_cod_database_code               7232978