Structure of (<i>OC</i>-6-14)-chlorodiiodooxobis(triphenylphosphine)rhenium(V)
Rossi, S.; Bélanger, S.; Lebuis, A.-M.; Beauchamp, A. L.; Acta Crystallographica Section C 49 (1993) 1498–1500; doi:10.1107/S0108270193001441

data_2001454
_publ_section_title
;
 Structure of
 (<i>OC</i>-6-14)-chlorodiiodooxobis(triphenylphosphine)rhenium(V)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1498
_journal_page_last               1500
_journal_paper_doi               10.1107/S0108270193001441
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C36 H30 Cl I2 O P2 Re'
_chemical_formula_weight         1016.1
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_type_scat_source
; Cromer & Liberman (1970) for non-H atoms, Stewart, Davidson &
Simpson (1965) for H atoms. Anomalous dispersion terms of Re, I
P and Cl from Cromer (1965)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.375(9)
_cell_length_b                   9.791(6)
_cell_length_c                   16.127(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     3469(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3061
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    5.51
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   'Gaussian integration (10 x 10 x 10)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_meas      1.93(2)
_exptl_crystal_description       'elongated prism'
_exptl_crystal_size_max          '0.464 (100/100)'
_exptl_crystal_size_mid          '0.137 (010-010)'
_exptl_crystal_size_min          '0.099 (101/101)'
_refine_diff_density_max         '0.9 near Re'
_refine_diff_density_min         '-0.9 near I'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_hydrogen_treatment
' H positions fixed (C-H = 0.95 \%A, U~iso~ = 0.06 \%A^2^)'
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2113
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0009F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          2113
_reflns_number_total             3061
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cd1027.cif
_cod_data_source_block           cd1027a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0009F^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^(F) +
0.0009F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3469.2(3)
_cod_original_sg_symbol_Hall     '-C 2yc'
_cod_original_sg_symbol_H-M      'C 1 2/c 1'
_cod_original_formula_sum        'C36 H30 Cl1 I2 O1 P2 Re1'
_cod_database_code               2001454