A new polymorph, form <i>C</i>, of [1,2-bis(diphenylphosphino)ethane]dichloronickel(II)
Davison, Jo C.; Foreman, Mark R. St.-J.; Howie, R. Alan; Plater, M. John; Skakle, Janet M.S.; Acta Crystallographica Section C 57 (2001) 690–693; doi:10.1107/S0108270101003961

data_2012030
_publ_section_title
;
 A new polymorph, form <i>C</i>, of
 [1,2-bis(diphenylphosphino)ethane]dichloronickel(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              690
_journal_page_last               693
_journal_paper_doi               10.1107/S0108270101003961
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[NiCl2 (C26 H24 P2)]'
_chemical_formula_moiety         'C26 H24 Cl2 Ni P2'
_chemical_formula_sum            'C26 H24 Cl2 Ni P2'
_chemical_formula_weight         528.0
_chemical_name_systematic
;
 Dichloro[1,2-bis(diphenylphosphino)ethane]nickel(II) (form C at 293 K)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 105.531(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5688(15)
_cell_length_b                   8.0208(8)
_cell_length_c                   13.0871(9)
_cell_measurement_reflns_used    4976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.0
_cell_volume                     1271.2(2)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .418
_diffrn_measured_fraction_theta_max .418
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .050
_diffrn_reflns_av_sigmaI/netI    .126
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4976
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  .955
_exptl_absorpt_correction_T_min  .896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            brown_yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .05
_refine_diff_density_max         .27
_refine_diff_density_min         -.34
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   .01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .952
_refine_ls_R_factor_all          .132
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .100
_reflns_number_gt                1576
_reflns_number_total             2861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1036.cif
_cod_data_source_block           C(293)
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               2012030
_cod_database_fobs_code          2012030