4-Cyanopyridine complexes [MX2(4-CNpy)x]n (with X = Cl, Br and x = 1, 2): crystal structures, thermal properties and a comparison with [MX2(3-CNpy)x]n complexes
Heine, Miriam; Fink, Lothar; Schmidt, Martin U.; CrystEngComm  (2020) –; doi:10.1039/C9CE02012H

data_7239987
_publ_section_references
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Boultif, A. & Lou\"er, D. (1991). <i>J. Appl. Cryst.</i>, <b>24</b>, 987-993.

Coelho, A. (2018). <i>J. Appl. Cryst.</i>, <b>51</b>, 210-218.

David, W. I. F., Shankland, K., Van de Streek, J., Pidcock, E. & Motherwell, S.
(2004). <i>DASH</i>. Version 3.0. Cambridge Crystallographic Data Centre, 12
Union Road, Cambridge, England.

Esmaeili, A., Kamiyama, T., Oishi-Tomiyasu, R. (2017). <i>J. Appl. Cryst.</i>
<b>50 </b>, 651-659.

Macrea, C. F., Edingington, P. R., McCabe, P., Pidcock, E., Shields, G.,
Taylor, R., Towler, M. & Van de Streek, J. (2006). <i>J. Appl. Cryst.</i>
<b>39 </b>, 453-457.

Oishi-Tomiyasu, R. (2014).<i>J. Appl. Cryst.</i>, <b>47</b>, 593-598. 

Oishi-Tomiyasu, R. (2014).<i>J. Appl. Cryst.</i>, <b>47</b>, 2055&#x00EF;&#x00BF;&#x00BD;2059. 

STOE & Cie (2004). <i>WinXPOW</i>. STOE and Cie, Darmstadt, Germany.
;
_publ_section_title
;
 4-Cyanopyridine complexes [MX2(4-CNpy)x]n (with X = Cl, Br and x = 1, 2):
 crystal structures, thermal properties and a comparison with
 [MX2(3-CNpy)x]n complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE02012H
_journal_year                    2020
_chemical_formula_iupac          'C6 H4 Br2 Co N2'
_chemical_formula_moiety         'C6 H4 Br2 Co N2'
_chemical_formula_structural     'C6 H4 Br2 Co N2'
_chemical_formula_sum            'C6 H4 Br2 Co N2'
_chemical_formula_weight         322.84
_chemical_name_common            catena-dibromo-(4-cyanopyridine)cobalt
_chemical_name_systematic
; 
catena-dibromo-(4-cyanopyridine)cobalt
;
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.870(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4692(10)
_cell_length_b                   3.76053(17)
_cell_length_c                   9.62324(71)
_cell_measurement_temperature    523
_cell_volume                     451.24(5)
_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      523
_diffrn_detector                 'Mythen 1K, Dectris'
_diffrn_detector_type            '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
_exptl_crystal_colour            'red '
_exptl_crystal_density_diffrn    2.376
_exptl_crystal_description       powder
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.135
_pd_meas_2theta_range_max        50.26
_pd_meas_2theta_range_min        1
_pd_meas_number_of_points        3285
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.135
_pd_proc_2theta_range_max        50.26
_pd_proc_2theta_range_min        1
_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        0.01480
_pd_proc_ls_prof_wR_expected     0.01404
_pd_proc_ls_prof_wR_factor       0.01984
_pd_spec_mounting
;
Specimen was placed in a 0.7 mm diameter borosilicate glass capillary of Hilgenberg. 
;
_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   1.413
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    1
_refine_ls_number_parameters     83
_refine_ls_number_restraints     29
_refine_ls_R_I_factor            1.2488073
_refine_ls_weighting_details     w=1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c9ce02012h4.cif
_cod_data_source_block           CoBr2(4-cypy)1
_cod_original_cell_volume        451.241(53)
_cod_database_code               7239987