Conjugate Base of a Secondary Phosphine Selenide [P(Se)(O^i^Pr)~2~]^-^ as the Bridging Unit for the Construction of Heterometallic Fe(II)‒Hg(II)/Cd(II) Complexes
Sarkar, Bijay; Wen, Sung-Yin; Wang, Jyun-Hua; Chiou, Ling-Song; Liao, Ping-Kuei; Santra, Bidyut Kumar; Wang, Ju-Chun; Liu, C. W.; Inorganic Chemistry 48 (2009) 5129–5140; doi:10.1021/ic8024556

data_4333506
_publ_section_title
;
 Conjugate Base of a Secondary Phosphine Selenide [P(Se)(O^i^Pr)~2~]^-^
 as the Bridging Unit for the Construction of Heterometallic
 Fe(II)--Hg(II)/Cd(II) Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5129
_journal_page_last               5140
_journal_paper_doi               10.1021/ic8024556
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C26 H38 Cl4 Fe2 Hg2 O8 P2 Se2'
_chemical_formula_weight         1353.10
_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                100.46(3)
_cell_angle_beta                 92.42(3)
_cell_angle_gamma                112.928(19)
_cell_formula_units_Z            1
_cell_length_a                   8.486(7)
_cell_length_b                   9.616(8)
_cell_length_c                   14.280(17)
_cell_measurement_reflns_used    4094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.35
_cell_volume                     1047.1(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7615
_diffrn_reflns_theta_full        24.49
_diffrn_reflns_theta_max         24.49
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    10.095
_exptl_absorpt_correction_T_max  0.2373
_exptl_absorpt_correction_T_min  0.0811
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.795
_refine_diff_density_min         -2.491
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1077P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                2799
_reflns_number_total             3358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8024556sup1.cif
_cod_data_source_block           5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1047.2(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333506