Di-μ~2~-cyanido-dicyanidobis{2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(1,4,8,11-tetraazacyclotetradecane)dichromium(III)nickel(II) methanol disolvate
Wang, Shi; He, Wenrui; Ding, Xuehua; Huang, Wei; Acta Crystallographica Section E 66 (2010) m661–m662; doi:10.1107/S1600536810016995

data_2226292
_publ_section_title
;
 Di-\m~2~-cyanido-dicyanidobis{2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(1,4,8,11-tetraazacyclotetradecane)dichromium(III)nickel(II)
 methanol disolvate
;
_journal_coeditor_code           SJ2793
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m661
_journal_page_last               m662
_journal_paper_doi               10.1107/S1600536810016995
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cr2 Ni1 (C16 H14 N2 O2)2 (C N)4 (C10 H24 N4)], 2C H4 O'
_chemical_formula_moiety         'C46 H52 Cr2 N12 Ni O4, 2(C H4 O)'
_chemical_formula_sum            'C48 H60 Cr2 N12 Ni O6'
_chemical_formula_weight         1063.77
_chemical_name_systematic
;
Di-\m~2~-cyanido-dicyanidobis{2,2'-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}(1,4,8,11-
tetraazacyclotetradecane)dichromium(III)nickel(II) methanol disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5711(19)
_cell_length_b                   18.936(4)
_cell_length_c                   13.593(3)
_cell_measurement_reflns_used    7889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8955
_cell_measurement_theta_min      2.1845
_cell_volume                     2391.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0044
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5363
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.762
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0531P)^2^+5.7746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                5077
_reflns_number_total             5363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2793.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226292
_cod_database_fobs_code          2226292