[1,2-Bis(diisopropylphosphanyl)ethane-κ^2^<i>P</i>,<i>P</i>']dichloridonickel(II)‒9<i>H</i>-carbazole (1/2)
Cañavera-Buelvas, Farah; Flores-Alamo, Marcos; García, Juventino J.; Acta Crystallographica Section E 67 (2011) m501–; doi:10.1107/S1600536811010555

data_2229578
_publ_section_title
;
 [1,2-Bis(diisopropylphosphanyl)ethane-\k^2^<i>P</i>,<i>P</i>']dichloridonickel(II)--9<i>H</i>-carbazole
 (1/2)
;
_journal_coeditor_code           BH2344
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m501
_journal_paper_doi               10.1107/S1600536811010555
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni Cl2 (C14 H32 P2)], 2C12 H9 N'
_chemical_formula_moiety         'C14 H32 Cl2 Ni P2, 2(C12 H9 N)'
_chemical_formula_sum            'C38 H50 Cl2 N2 Ni P2'
_chemical_formula_weight         726.35
_chemical_name_systematic
;
[1,2-Bis(diisopropylphosphanyl)ethane-
\k^2^<i>P</i>,<i>P</i>']dichloridonickel(II)--9<i>H</i>-carbazole (1/2)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.544(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5830(5)
_cell_length_b                   8.4374(2)
_cell_length_c                   18.9630(5)
_cell_measurement_reflns_used    7654
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      25.9998
_cell_measurement_theta_min      3.2828
_cell_volume                     3540.15(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_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      122(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur Atlas Gemini
;
_diffrn_measurement_method       \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  0.0274
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12792
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2009); based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.7966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                2908
_reflns_number_total             3484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2344.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229578
_cod_database_fobs_code          2229578