Unexpected Re~2~P~2~ ring deformation in bis[μ-cyclohexyl(iodo)phosphido-κ<i>P</i>]bis(tetracarbonylrhenium), [Re~2~(C~6~H~11~IP)~2~(CO)~8~]
Flörke, Ulrich; Haupt, Hans-Jürgen; Acta Crystallographica Section C 50 (1994) 378–380; doi:10.1107/S0108270193009904

data_2009560
_publ_section_title
;
 Unexpected Re~2~P~2~ ring deformation in
 bis[\m-cyclohexyl(iodo)phosphido-\k<i>P</i>]bis(tetracarbonylrhenium),
 [Re~2~(C~6~H~11~IP)~2~(CO)~8~]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              378
_journal_page_last               380
_journal_paper_doi               10.1107/S0108270193009904
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Re2 (C6 H11 IP)2 (CO)8]'
_chemical_formula_sum            'C20 H22 I2 O8 P2 Re2'
_chemical_formula_weight         1078.5
_chemical_name_systematic
;
di-\m-iodocyclohexylphosphanido-bis-tetracarbonylrhenium
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           'SHELXTL-PLUS88 (Sheldrick, 1988)'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 112.52(2)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   22.156(6)
_cell_length_b                   8.979(2)
_cell_length_c                   15.897(3)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      6.5
_cell_volume                     2921.4(12)
_computing_structure_refinement  SHELXTL-Plus88
_computing_structure_solution    'SHELXTL-Plus88 (Sheldrick, 1988)'
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3190
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.63
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   'empirical, \y-scans, lamina correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.4522
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.2
_refine_diff_density_min         -1.3
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.868
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2507
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          2507
_reflns_number_total             3074
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            se1036.cif
_cod_data_source_block           m243
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0002F^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) + 0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009560