Crystal structure of poly[bis(μ-2-bromopyrazine)tetra-μ~2~-cyanido-dicopper(I)iron(II)]: a bimetallic metal-organic framework
Kucheriv, Olesia I.; Tokmenko, Inna I.; Matushko, Igor P.; Tsapyuk, Galyna G.; Gural'skiy, Il'ya A.; Acta Crystallographica Section E 74 (2018) 1895–1898; doi:10.1107/S2056989018016638

data_2242772
_publ_section_title
;
 Crystal structure of
 poly[bis(\m-2-bromopyrazine)tetra-\m~2~-cyanido-dicopper(I)iron(II)]: a
 bimetallic metal-organic framework
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1895
_journal_page_last               1898
_journal_paper_doi               10.1107/S2056989018016638
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cu2 Fe (C N)4 (C4 H3 Br N2)2]'
_chemical_formula_moiety         'C12 H6 Br2 Cu2 Fe N8'
_chemical_formula_sum            'C12 H6 Br2 Cu2 Fe N8'
_chemical_formula_weight         605.00
_chemical_name_systematic
;
poly[bis(\m-2-bromopyrazine)tetra-\m~2~-cyanido-dicopper(I)iron(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.369(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6143(17)
_cell_length_b                   9.3067(11)
_cell_length_c                   13.2101(15)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.970
_cell_measurement_theta_min      2.651
_cell_volume                     1672.3(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and DIAMOND (Brandenburg,
1999)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8711
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.001
_diffrn_reflns_theta_min         2.652
_exptl_absorpt_coefficient_mu    8.168
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.759
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+4.9236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                1799
_reflns_number_total             2023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5461sup1.cif
_cod_data_source_block           I
_cod_database_code               2242772
_cod_database_fobs_code 2242772