<i>trans</i>,<i>trans</i>-Bis[μ-1,5-bis(diisopropylphosphino)pentane-κ^2^<i>P</i>:<i>P</i>']bis[dichloronickel(II)]
Castonguay, Annie; Beauchamp, André L.; Zargarian, Davit; Acta Crystallographica Section E 63 (2007) m196–m197; doi:10.1107/S1600536806052913

data_2211891
_publ_section_title
<i>trans</i>,<i>trans</i>-Bis[\m-1,5-bis(diisopropylphosphino)pentane-\k^2^<i>P</i>:<i>P</i>']bis[dichloronickel(II)]
_journal_coeditor_code           LH2268
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m196
_journal_page_last               m197
_journal_paper_doi               10.1107/S1600536806052913
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni2 Cl4 (C17 H38 P2)2]'
_chemical_formula_moiety         'C34 H76 Cl4 Ni2 P4'
_chemical_formula_sum            'C34 H76 Cl4 Ni2 P4'
_chemical_formula_weight         868.05
_chemical_name_systematic
;
trans,trans-Bis[\m-1,5-bis(diisopropylphosphino)pentane-
\k^2^P:P']bis[dichloronickel(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.212(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   21.1322(9)
_cell_length_b                   28.9229(10)
_cell_length_c                   11.4019(4)
_cell_measurement_reflns_used    6417
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      72.51
_cell_measurement_theta_min      3.06
_cell_volume                     6879.0(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART 2000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55920
_diffrn_reflns_theta_full        72.88
_diffrn_reflns_theta_max         72.88
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        -0.07
_diffrn_standards_number         527
_exptl_absorpt_coefficient_mu    4.632
_exptl_absorpt_correction_T_max  0.345
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.437
_refine_ls_extinction_coef       0.000034(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         13507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0579P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                9282
_reflns_number_total             13507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2268.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6879.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211891
_cod_database_fobs_code          2211891