Synthesis, characterization and ethylene reactivity of 2-diphenylphosphanylbenzamido nickel complexes.
Kwon, Heon Yong; Lee, Su Yeon; Lee, Bun Yeoul; Shin, Dong Mok; Chung, Young Keun; Dalton transactions (Cambridge, England : 2003)  (2004) 921–928; doi:10.1039/b317033k

data_7014003
_publ_section_title
;
 Synthesis, characterization and ethylene reactivity of
 2-diphenylphosphanylbenzamido nickel complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              921
_journal_page_last               928
_journal_paper_doi               10.1039/b317033k
_journal_year                    2004
_chemical_formula_sum            'C97 H53 B2 F30 N2 Ni2 O2 P2'
_chemical_formula_weight         2049.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.828(2)
_cell_angle_beta                 105.688(2)
_cell_angle_gamma                106.531(2)
_cell_formula_units_Z            2
_cell_length_a                   14.9305(4)
_cell_length_b                   17.2883(6)
_cell_length_c                   20.1574(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4757.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32685
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2062
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.969
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0002(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         21169
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.1042
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3106
_refine_ls_wR_factor_ref         0.3398
_reflns_number_gt                11813
_reflns_number_total             21169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b317033k.txt
_cod_data_source_block           11
_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 
;
_cod_original_cell_volume        4757.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014003