Bis(2,9-dimethyl-1,10-phenanthroline)copper(I) pentacyanidonitrosoferrate(II)
Rusanova, Julia A.; Kozachuk, Olesia V.; Semenaka, Valentyna V.; Dyakonenko, Viktoriya V.; Acta Crystallographica Section E 69 (2013) m684–m685; doi:10.1107/S1600536813031760

data_2238892
_publ_section_title
;
 Bis(2,9-dimethyl-1,10-phenanthroline)copper(I)
 pentacyanidonitrosoferrate(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m684
_journal_page_last               m685
_journal_paper_doi               10.1107/S1600536813031760
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C14 H12 N2)2]2 [Fe (C N)5 (N O)]'
_chemical_formula_moiety         '2(C28 H24 N4 Cu +), C5 N6 O Fe 2-'
_chemical_formula_sum            'C61 H48 Cu2 Fe N14 O'
_chemical_formula_weight         1176.06
_chemical_name_systematic
;
Bis(2,9-dimethyl-1,10-phenanthroline)copper(I) pentacyanidonitrosoferrate(II)
;
_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                115.269(4)
_cell_angle_beta                 95.327(3)
_cell_angle_gamma                101.323(4)
_cell_formula_units_Z            1
_cell_length_a                   7.371(3)
_cell_length_b                   13.741(3)
_cell_length_c                   15.065(4)
_cell_measurement_reflns_used    4215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.73
_cell_volume                     1325.9(7)
_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)'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8613
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.8066
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0468P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                3100
_reflns_number_total             5112
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lh5667.cif
_cod_data_source_block           I
_cod_database_code               2238892