Synthetic and Structural Studies of Lithium Complexes of Selenophosphorus Ligands
Robert P. Davies; M. Giovanna Martinelli; Inorganic Chemistry 41 (2002) 348–352; doi:10.1021/ic010835q

data_4317431
_publ_section_title
;
 Synthetic and Structural Studies of Lithium Complexes of Selenophosphorus
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              348
_journal_page_last               352
_journal_paper_doi               10.1021/ic010835q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C36 H52 Li2 N4 P2 Se2'
_chemical_formula_weight         774.56
_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                91.934(2)
_cell_angle_beta                 113.640(2)
_cell_angle_gamma                104.794(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0608(4)
_cell_length_b                   13.8132(5)
_cell_length_c                   13.8828(4)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2024.18(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13042
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  0.6135
_exptl_absorpt_correction_T_min  0.5766
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         9178
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0547P)^2^+0.4282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                6872
_reflns_number_total             9178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010835q_1.cif
_cod_data_source_block           1
_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_database_code               4317431