The nickel(II) complex [NiBr(Ph){(C~6~H~11~)~2~P(CH~2~)~2~P(C~6~H~11~)~2~}]·PhCl
Alison J. Edwards; Mikael Retbøll; Eric Wenger; Acta Crystallographica Section E 58 (2002) m497–m499; doi:10.1107/S160053680201509X

data_2201662
_publ_section_title
;
 The nickel(II) complex
 [NiBr(Ph){(C~6~H~11~)~2~P(CH~2~)~2~P(C~6~H~11~)~2~}]&#x00B7;PhCl
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m497
_journal_page_last               m499
_journal_paper_doi               10.1107/S160053680201509X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni Br (C6 H5) (C26 H48 P2)], C6 H5 Cl'
_chemical_formula_moiety         'C32 H53 Br Ni P2, C6 H5 Cl'
_chemical_formula_sum            'C38 H58 Br Cl Ni P2'
_chemical_formula_weight         750.891
_chemical_name_systematic
;
[bis(dicyclohexylphosphino)ethane-\k^2^P,P']bromo(phenyl)nickel(II)
chlorobenzene solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.4072(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.83080(10)
_cell_length_b                   22.7790(3)
_cell_length_c                   14.5238(2)
_cell_measurement_reflns_used    89742
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3734.82(8)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS and maXus'
_computing_structure_refinement
'CRYSTALS (Watkin et al., 2001) and maXus (Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            94198
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0463
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         4771
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000956
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters
0.522,    -.637,    0.215,    -.339  (Carruthers & Watkin , 1979)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0305
_reflns_number_gt                4771
_reflns_number_total             8553
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wn6116.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C38 H58 Br Cl Ni P2 '
_cod_database_code               2201662
_cod_database_fobs_code          2201662