<i>trans</i>-Dichloro(<i>O</i>,<i>O</i>'-diethyldithiophosphato-<i>S</i>,<i>S</i>')bis(dimethylphenylphosphine)technetium(III)
Abram, U.; Abram, S.; Dilworth, J. R.; Acta Crystallographica Section C 51 (1995) 1983–1985; doi:10.1107/S0108270195005063

data_2004045
_publ_section_title
<i>trans</i>-Dichloro(<i>O</i>,<i>O</i>'-diethyldithiophosphato-<i>S</i>,<i>S</i>')bis(dimethylphenylphosphine)technetium(III)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1983
_journal_page_last               1985
_journal_paper_doi               10.1107/S0108270195005063
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        '[TcNCl~2~(Me~2~PhP)~3~] + NaEt~2~dtp'
_chemical_formula_moiety         '[TcCl~2~(Me~2~PhP)~2~dtp]'
_chemical_formula_sum            'C20 H32 Cl2 O2 P3 S2 Tc'
_chemical_formula_weight         631.39
_chemical_name_systematic
;
 Dichloro(O,O'-diethyldithiophosphato-S,S')-
bis(dimethylphenylphosphine)technetium(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.49(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.885(3)
_cell_length_b                   8.983(2)
_cell_length_c                   19.043(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      12.36
_cell_measurement_theta_min      9.38
_cell_volume                     5512.7(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software and SDP (Frenz, 1983)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      208(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16374
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       needle
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .488
_refine_diff_density_min         -.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_hydrogen_treatment    'H atoms refined as riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         7312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_obs          0.0271
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0342P)^2^ + 4.1514P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0753
_refine_ls_wR_factor_obs         0.0689
_reflns_number_observed          6117
_reflns_number_total             7314
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1169.cif
_cod_data_source_block           tcdtp
_cod_original_cell_volume        5513.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004045