Bis{μ-<i>cis</i>-1,3-bis[(di-<i>tert</i>-butylphosphanyl)oxy]cyclohexane-κ^2^<i>P</i>:<i>P</i>'}bis[carbonylnickel(0)] including an unknown solvent molecule
Jonasson, Klara J.; Wendt, Ola F.; Acta Crystallographica Section E 70 (2014) m176–m177; doi:10.1107/S1600536814007818

data_2239326
_publ_section_title
;
 Bis{\m-<i>cis</i>-1,3-bis[(di-<i>tert</i>-butylphosphanyl)oxy]cyclohexane-\k^2^<i>P</i>:<i>P</i>'}bis[carbonylnickel(0)]
 including an unknown solvent molecule
;
_journal_coeditor_code           TK5304
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m176
_journal_page_last               m177
_journal_paper_doi               10.1107/S1600536814007818
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni2 (C22 H46 O2 P2)2 (C O)2]'
_chemical_formula_moiety         'C46 H92 Ni2 O6 P4'
_chemical_formula_sum            'C46 H92 Ni2 O6 P4'
_chemical_formula_weight         1066.65
_chemical_name_systematic
Bis{\m-<i>cis</i>-1,3-bis[(di-<i>tert</i>-butylphosphanyl)oxy]cyclohexane-\k^2^<i>P</i>:<i>P</i>'}bis[carbonylnickel(0)]
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.995(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.7851(9)
_cell_length_b                   8.5449(2)
_cell_length_c                   21.3311(5)
_cell_measurement_reflns_used    6436
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.0632
_cell_measurement_theta_min      2.4632
_cell_volume                     5792.7(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics    '<i>CrystalMaker</i> (CrystalMaker, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27324
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                4948
_reflns_number_total             6958
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk5304sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239326
_cod_database_fobs_code          2239326