Amido Phosphine Complexes of Zinc
Lan-Chang Liang; Wei-Ying Lee; Chen-Hsiung Hung; Inorganic Chemistry 42 (2003) 5471–5473; doi:10.1021/ic0346228

data_4314202
_publ_section_title
;
 Amido Phosphine Complexes of Zinc
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5471
_journal_page_last               5473
_journal_paper_doi               10.1021/ic0346228
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C66 H68 N4 O P2 Zn'
_chemical_formula_weight         1060.55
_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                74.705(4)
_cell_angle_beta                 85.559(3)
_cell_angle_gamma                83.960(3)
_cell_formula_units_Z            4
_cell_length_a                   12.7596(19)
_cell_length_b                   12.8003(19)
_cell_length_c                   17.643(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2760.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.3785
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17925
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.100
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.777
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         12342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                3513
_reflns_number_total             12342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0346228si20030604_115000.cif
_cod_data_source_block           h769m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2760.3(7)
_cod_original_sg_symbol_H-M      'P 1'
_cod_database_code               4314202