Tetrakis(μ-2-biphenylcarboxylato-<i>O</i>:<i>O</i>')bis[chlororhenium(III)] Bis(dichloromethane) Solvate
Cotton, F. Albert; Daniels, Lee M.; Liu, Jian; Ren, Tong; Acta Crystallographica Section C 53 (1997) 714–716; doi:10.1107/S0108270197001480

data_2006196
_publ_section_title
;
 Tetrakis(\m-2-biphenylcarboxylato-<i>O</i>:<i>O</i>')bis[chlororhenium(III)]
 Bis(dichloromethane) Solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              714
_journal_page_last               716
_journal_paper_doi               10.1107/S0108270197001480
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Re2 Cl2 (C13 H9 O2)4], 2CH2 Cl2'
_chemical_formula_moiety         'Re2Cl2(O2C13H9)4, 2(CH2Cl2)'
_chemical_formula_structural     'Re2Cl2(O2CPhPh)4, 2(CH2Cl2)'
_chemical_formula_sum            'C54 H40 Cl6 O8 Re2'
_chemical_formula_weight         1401.96
_chemical_name_common
;
Dichloro-tetrabiphenylcarboxylate-dirhenium
;
_chemical_name_systematic
;
Dichloro tetrakis(\m~2~-2-biphenylcarboxylato) dirhenium(III) -
dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                76.13(2)
_cell_angle_beta                 89.66(3)
_cell_angle_gamma                65.21(2)
_cell_formula_units_Z            1
_cell_length_a                   11.364(3)
_cell_length_b                   11.372(3)
_cell_length_c                   11.668(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      28.5
_cell_volume                     1321.3(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1989)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3561
_diffrn_reflns_theta_max         57
_diffrn_reflns_theta_min         3.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.045
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.764
_refine_diff_density_min         -1.881
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_obs          .0314
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0524P)^2^+4.3865P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0842
_refine_ls_wR_factor_obs         .0826
_reflns_number_observed          3370
_reflns_number_total             3561
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bs1024.cif
_cod_data_source_block           re2biphoac4
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0524P)^2^+4.3865P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0524P)^2^+4.3865P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1321.3(6)
_cod_database_code               2006196