Bis[chloridobis(1,10-phenanthroline)copper(II)] pentacyanidonitrosoferrate(II) dimethylformamide monosolvate
Rusanova, Julia A.; Kozachuk, Olesia V.; Dyakonenko, Viktoriya V.; Acta Crystallographica Section E 69 (2013) m391–m392; doi:10.1107/S1600536813015547

data_2238213
_publ_section_title
;
 Bis[chloridobis(1,10-phenanthroline)copper(II)]
 pentacyanidonitrosoferrate(II) dimethylformamide monosolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m391
_journal_page_last               m392
_journal_paper_doi               10.1107/S1600536813015547
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cu Cl (C12 H8 N2)2]2 [Fe (C N)5 (N O)] ,  C3 H7 N O'
_chemical_formula_moiety
'2(C24 H16 Cl Cu N4 +), C5 Fe N6 O 2-, C3 H7 N O'
_chemical_formula_sum            'C56 H39 Cl2 Cu2 Fe N15 O2'
_chemical_formula_weight         1207.85
_chemical_name_systematic
;
Bis[chloridobis(1,10-phenanthroline)copper(II)] pentacyanidonitrosoferrate(II)
dimethylformamide monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.585(14)
_cell_angle_beta                 84.896(12)
_cell_angle_gamma                82.047(12)
_cell_formula_units_Z            1
_cell_length_a                   9.9645(13)
_cell_length_b                   10.6001(18)
_cell_length_c                   12.623(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1295.9(4)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11289
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.94
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.7888
_exptl_absorpt_correction_T_min  0.5747
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.608
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                2685
_reflns_number_total             5647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5620.cif
_cod_data_source_block           I
_cod_database_code               2238213
_cod_database_fobs_code          2238213