Bis[1,2-bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>'](dithioformato-<i>S</i>,<i>S</i>')technetium tris(benzene) solvate
Bryan, Jeffrey C.; Burrell, Anthony K.; Kubas, Gregory J.; Acta Crystallographica Section E 57 (2001) m1–m2; doi:10.1107/S1600536800017840

data_2200049
_publ_section_title
;Bis[1,2-bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>'](dithioformato-<i>S</i>,<i>S</i>')technetium
 tris(benzene) solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1
_journal_page_last               m2
_journal_paper_doi               10.1107/S1600536800017840
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Tc (C1 H1 S2) (C26 H24 P2)2], 3C6 H6'
_chemical_formula_moiety         'C53 H49 P4 S2 Tc, 3C6 H6'
_chemical_formula_sum            'C71 H67 P4 S2 Tc'
_chemical_formula_weight         1207.2
_chemical_name_common
;
Bis[1,2-bis(diphenylphosphino)ethane-P,P'](dithioformato-S,S')technetium
tris(benzene) solvate
;
_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_type_scat_source
;International Tables for Crystallography (1992, Vol C,
 Tables 4.2.6.8 and 6.1.1.4)
;
_cell_angle_alpha                65.79(3)
_cell_angle_beta                 88.10(3)
_cell_angle_gamma                67.88(3)
_cell_formula_units_Z            2
_cell_length_a                   14.132(4)
_cell_length_b                   14.738(6)
_cell_length_c                   17.031(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      7.6
_cell_volume                     2966(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1993)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_av_sigmaI/netI    .063
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10893
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .464
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .854
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(SHELXTL-Plus; Siemens, 1990)'
_exptl_crystal_colour            red--orange
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .15
_refine_diff_density_max         .56
_refine_diff_density_min         -.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     768
_refine_ls_number_reflns         10431
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          .066
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.5423P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .104
_reflns_number_gt                7752
_reflns_number_total             10431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6006.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2200049
_cod_database_fobs_code          2200049