Bis[(cyanido-κ<i>C</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)] pentakis(cyanido-κ<i>C</i>)nitrosoferrate(II) dimethylformamide monosolvate
Kozachuk, Olesia V.; Kokozay, Vladimir N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Acta Crystallographica Section E 68 (2012) m1218–m1219; doi:10.1107/S1600536812036264

data_2236307
_publ_section_title
;
 Bis[(cyanido-\k<i>C</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 pentakis(cyanido-\k<i>C</i>)nitrosoferrate(II) dimethylformamide
 monosolvate
;
_journal_coeditor_code           HG5236
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1218
_journal_page_last               m1219
_journal_paper_doi               10.1107/S1600536812036264
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu (CN) (C12 H8 N2)2]2 [Fe (C N)5 (N O)], C3 H7 N O'
_chemical_formula_moiety
'2(C25 H16 Cu N5 +), C5 Fe N6 O 2-, C3 H7 N O'
_chemical_formula_sum            'C58 H39 Cu2 Fe N17 O2'
_chemical_formula_weight         1188.99
_chemical_name_systematic
;
Bis[(Cyanido-\k<i>C</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')
copper(II)] pentakis(cyanido-\k<i>C</i>)nitrosoferrate(II) dimethylformamide
monosolvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.252(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9235(16)
_cell_length_b                   10.7836(16)
_cell_length_c                   19.805(3)
_cell_measurement_reflns_used    4070
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.52
_cell_volume                     2526.1(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Siemens SMART CCD
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26129
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+6.0554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                3739
_reflns_number_total             5844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5236.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_2yc
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2236307
_cod_database_fobs_code          2236307