<i>cis</i>-Bis[(4-nitrophenyl)cyanamido-κ<i>N</i>^1^]bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) methanol monosolvate
Chiniforoshan, Hossein; Jazestani, Mehdi; Notash, Behrouz; Acta Crystallographica Section E 68 (2012) m417–m418; doi:10.1107/S1600536812009890

data_2234110
_publ_section_title
;
 <i>cis</i>-Bis[(4-nitrophenyl)cyanamido-\k<i>N</i>^1^]bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 methanol monosolvate
;
_journal_coeditor_code           BT5812
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m417
_journal_page_last               m418
_journal_paper_doi               10.1107/S1600536812009890
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C7 H4 N3 O2)2 (C12 H8 N2)2], C H4 O'
_chemical_formula_moiety         'C38 H24 N10 Ni O4, C H4 O'
_chemical_formula_sum            'C39 H28 N10 Ni O5'
_chemical_formula_weight         775.40
_chemical_name_systematic
;
<i>cis</i>-Bis[(4-nitrophenyl)cyanamido-\k<i>N</i>^1^]bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')nickel(II) methanol 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                103.54(3)
_cell_angle_beta                 92.96(3)
_cell_angle_gamma                99.77(3)
_cell_formula_units_Z            2
_cell_length_a                   10.019(2)
_cell_length_b                   11.307(2)
_cell_length_c                   16.403(3)
_cell_measurement_reflns_used    9512
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.07
_cell_volume                     1772.3(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19823
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(<i>X-RED</i> and <i>X-SHAPE</i>; Stoe & Cie, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9512
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0512P)^2^+0.8996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                6693
_reflns_number_total             9512
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5812.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C39 H28 N10 Ni O5 '
_cod_database_code               2234110
_cod_database_fobs_code          2234110