[TcCl(CS)(dppe)~2~]·C~6~H~6~
Bryan, Jeffrey C.; Burrell, Anthony K.; Kubas, Gregory J.; Acta Crystallographica Section E 57 (2001) m23–m24; doi:10.1107/S1600536800019486

data_2200050
_publ_section_title
;
 [TcCl(CS)(dppe)~2~]&#x00B7;C~6~H~6~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m23
_journal_page_last               m24
_journal_paper_doi               10.1107/S1600536800019486
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Tc Cl (C46 H42 P4) (C S)], C6 H6'
_chemical_formula_moiety         'C53 H48 Cl P4 S Tc, C6 H6'
_chemical_formula_sum            'C59 H54 Cl P4 S Tc'
_chemical_formula_weight         1053.3
_chemical_name_common
chlorobis[1,2-ethanediylbis(diphenylphosphine)-P,P'](thiocarbonyl-C)technetium
_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                67.185(6)
_cell_angle_beta                 72.620(9)
_cell_angle_gamma                83.849(8)
_cell_formula_units_Z            1
_cell_length_a                   10.3872(10)
_cell_length_b                   10.5518(9)
_cell_length_c                   12.8953(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      6.7
_cell_volume                     1243.3(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full .92
_diffrn_measured_fraction_theta_max .92
_diffrn_measurement_device       'Siemens P4'
_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  .012
_diffrn_reflns_av_sigmaI/netI    .024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7126
_diffrn_reflns_reduction_process 'XSCANS (Siemens, 1994)'
_diffrn_reflns_theta_full        29.0
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         3.3
_diffrn_standards_decay_%        1.24
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .554
_exptl_absorpt_correction_T_max  .897
_exptl_absorpt_correction_T_min  .732
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(SHELXTL-Plus; Siemens, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          .58
_exptl_crystal_size_mid          .51
_exptl_crystal_size_min          .15
_refine_diff_density_max         .74
_refine_diff_density_min         -.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.24
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.0349P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .098
_reflns_number_gt                5372
_reflns_number_total             6069
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6007.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               2200050
_cod_database_fobs_code          2200050