Crystal structure of a low-spin poly[di-μ~3~-cyanido-di-μ~2~-cyanido-bis(μ~2~-2-ethylpyrazine)dicopper(I)iron(II)]
Partsevska, Sofiia V.; Naumova, Dina D.; Matushko, Igor P.; Kucheriv, Olesia I.; Gural'skiy, Il'ya A.; Acta Crystallographica Section E 75 (2019) 1205–1208; doi:10.1107/S2056989019009496

data_2243020
_publ_section_title
;
 Crystal structure of a low-spin
 poly[di-\m~3~-cyanido-di-\m~2~-cyanido-bis(\m~2~-2-ethylpyrazine)dicopper(I)iron(II)]
;
_journal_coeditor_code           RZ5262
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1205
_journal_page_last               1208
_journal_paper_doi               10.1107/S2056989019009496
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu2 Fe (C N)4] (C6 H8 N2)2'
_chemical_formula_moiety         '0.25(C64 H64 Cu8 Fe4 N32)'
_chemical_formula_sum            'C16 H16 Cu2 Fe N8'
_chemical_formula_weight         503.30
_chemical_name_systematic
poly[di-\m~3~-cyanido-di-\m~2~-cyanido-bis(\m~2~-2-ethylpyrazine)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
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.399(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1997(17)
_cell_length_b                   9.2923(11)
_cell_length_c                   13.8010(17)
_cell_measurement_reflns_used    1806
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.837
_cell_measurement_theta_min      2.682
_cell_volume                     1691.3(4)
_computing_cell_refinement
;
APEX (Bruker, 2013)
;
_computing_data_collection
;
SAINT (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_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      173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5344
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.856
_diffrn_reflns_theta_min         2.681
_exptl_absorpt_coefficient_mu    3.359
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0096P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                1594
_reflns_number_total             2022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5262sup1.cif
_cod_data_source_block           I
_cod_database_code               2243020
_cod_database_fobs_code 2243020