<i>trans</i>-Bis(4,4,4-trifluoro-1-phenyl-1,3-butanedionato-<i>O</i>,<i>O</i>')bis(triphenylphosphine-<i>P</i>)nickel(II) at 173K
Dickman, Michael H.; Acta Crystallographica Section E 57 (2001) m220–m221; doi:10.1107/S1600536801005220

data_2200334
_publ_section_title
;<i>trans</i>-Bis(4,4,4-trifluoro-1-phenyl-1,3-butanedionato-<i>O</i>,<i>O</i>')bis(triphenylphosphine-<i>P</i>)nickel(II)
 at 173K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m220
_journal_page_last               m221
_journal_paper_doi               10.1107/S1600536801005220
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C15 H6 F3 O2)2 (C18 H15 P1)2]'
_chemical_formula_moiety         'C56 H42 F6 Ni O4 P2'
_chemical_formula_sum            'C56 H42 F6 Ni O4 P2'
_chemical_formula_weight         1013.55
_chemical_name_systematic
;
trans-bis(Triphenylphosphine)bis(4,4,4-trifluoro-1-phenyl-
1,3-butanedionato-O,O')nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.282(2)
_cell_angle_beta                 77.173(2)
_cell_angle_gamma                71.153(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7917(14)
_cell_length_b                   11.0583(14)
_cell_length_c                   11.7156(15)
_cell_measurement_reflns_used    5700
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.23
_cell_volume                     1177.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      171(2)
_diffrn_measured_fraction_theta_full .947
_diffrn_measured_fraction_theta_max .947
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0265
_diffrn_reflns_av_sigmaI/netI    .0337
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13372
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  'see experimental section'
_diffrn_standards_number         'see experimental section'
_exptl_absorpt_coefficient_mu    .552
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             522
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .12
_refine_diff_density_max         .873
_refine_diff_density_min         -.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          .0532
_refine_ls_R_factor_gt           .0407
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.9502P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1086
_reflns_number_gt                4643
_reflns_number_total             5594
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om6015.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200334
_cod_database_fobs_code          2200334