<i>trans</i>-Bisaquabis[1,2-bis(diphenylphosphino)ethane]technetium(I) tetraphenylborate
Hübener, R.; Abram, U.; Hiller, W.; Acta Crystallographica Section C 50 (1994) 188–190; doi:10.1107/S0108270193006791

data_2009495
_publ_section_title
;
 <i>trans</i>-Bisaquabis[1,2-bis(diphenylphosphino)ethane]technetium(I)
 tetraphenylborate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              188
_journal_page_last               190
_journal_paper_doi               10.1107/S0108270193006791
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C52 H52 O2 P4 Tc,C24 H20 B1'
_chemical_formula_sum            'C76 H72 B O2 P4 Tc'
_chemical_formula_weight         1250.13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 96.358(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.342(2)
_cell_length_b                   24.358(2)
_cell_length_c                   25.962(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      69
_cell_measurement_theta_min      5
_cell_volume                     6499.9(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13075
_diffrn_reflns_theta_max         69
_diffrn_standards_decay_%        '27.8 (0.24% h^-1^)'
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.11
_exptl_absorpt_correction_T_max  1.497
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.901
_refine_diff_density_min         0.247
_refine_ls_extinction_coef       2.363E-7
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   3.943
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     758
_refine_ls_number_reflns         6522
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          6522
_reflns_number_total             12757
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            sh1056.cif
_cod_data_source_block           sh1056_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^' 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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6499(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C76 H72 B1 O2 P4 Tc'
_cod_database_code               2009495