Diaquabis[(1<i>R</i>,2<i>R</i>)-(+)‒1,2-diphenylethylenediamine-κ^2^<i>N</i>,<i>N</i>']nickel(II) dichloride‒dichloridobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) (1/2)
Zhang, Yu-Zhen; Chen, Zi-Lu; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2123–m2123; doi:10.1107/S1600536807033296

data_2214913
_publ_section_title
;Diaquabis[(1<i>R</i>,2<i>R</i>)-(+)--1,2-diphenylethylenediamine-\k^2^<i>N</i>,<i>N</i>']nickel(II)
 dichloride--dichloridobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 (1/2)
;
_journal_coeditor_code           XU2291
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2123
_journal_page_last               m2123
_journal_paper_doi               10.1107/S1600536807033296
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni (C14 H16 N2)2 (H2 O)2]Cl2, 2[Ni Cl2 (C12 H8 N2)2]'
_chemical_formula_moiety
'C28 H36 N4 Ni O2 2+, 2(Cl -), 2(C24 H16 Cl2 N4 Ni)'
_chemical_formula_sum            'C76 H68 Cl6 N12 Ni3 O2'
_chemical_formula_weight         1570.25
_chemical_name_systematic
;
Diaquabis[(1<i>R</i>,2<i>R</i>)-(+)--1,2-diphenylethylenediamine-
\k^2^<i>N</i>,<i>N</i>']nickel(II)
dichloride--dichloridobis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')nickel(II) (1/2)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 101.348(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.390(2)
_cell_length_b                   13.819(2)
_cell_length_c                   21.261(3)
_cell_measurement_reflns_used    3615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.3
_cell_volume                     3569.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.109
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22161
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.68
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.50
_refine_ls_abs_structure_details 'Flack (1983), 5767 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         14184
_refine_ls_number_restraints     590
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.142
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.165
_reflns_number_gt                7201
_reflns_number_total             14184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2291.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2214913
_cod_database_fobs_code          2214913