(Dicyclohexyldithiophosphinato-<i>S</i>,<i>S</i>')[2-(2-pyridyl-<i>N</i>)phenyl]mercury(II)
Casas, José S.; Castellano, Eduardo E.; García Tasende, M.S.; Sánchez, Agustín; Sordo, José; Vázquez-López, Ezequiel M.; Zukerman-Schpector, Julio; Acta Crystallographica Section C 56 (2000) 182–183; doi:10.1107/S0108270199015048

data_2010648
_publ_section_title
(Dicyclohexyldithiophosphinato-<i>S</i>,<i>S</i>')[2-(2-pyridyl-<i>N</i>)phenyl]mercury(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              182
_journal_page_last               183
_journal_paper_doi               10.1107/S0108270199015048
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Hg (C11 H8 N) (C12 H22 P S2)]'
_chemical_formula_moiety         'C23 H30 Hg N P S2'
_chemical_formula_sum            'C23 H30 Hg N P S2'
_chemical_formula_weight         616.16
_chemical_name_systematic
;
(Dicyclohexyldithiophosphinato-S,S')-[2-(2-pyridyl-N)phenyl]mercury(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.088(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.923(2)
_cell_length_b                   9.9557(10)
_cell_length_c                   15.728(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     2327.5(5)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD-4 (Harms & Wocadlo, 1996)'
_computing_publication_material  'Please specify'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'Please specify'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .941
_diffrn_measured_fraction_theta_max .941
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled \w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .060
_diffrn_reflns_av_sigmaI/netI    .116
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4252
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        -3
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.87
_exptl_absorpt_correction_T_max  .709
_exptl_absorpt_correction_T_min  .428
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         .665
_refine_diff_density_min         -.717
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .961
_refine_ls_R_factor_all          .119
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0266P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .103
_reflns_number_gt                2272
_reflns_number_total             4094
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1445.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0266P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0266P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010648
_cod_database_fobs_code          2010648