Unsymmetrical Dirhenium Complexes That Contain [Re2]6+ and [Re2]5+ Cores Complexed by Tridentate Ligands with P2O and P2N Donor Sets
Shan-Ming Kuang; Phillip E. Fanwick; Richard A. Walton; Inorganic Chemistry 41 (2002) 405–412; doi:10.1021/ic010983g

data_4317462
_publ_section_title
;
 Unsymmetrical Dirhenium Complexes That Contain [Re2]6+ and [Re2]5+ Cores
 Complexed by Tridentate Ligands with P2O and P2N Donor Sets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              405
_journal_page_last               412
_journal_paper_doi               10.1021/ic010983g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C52 H47 Cl4 N O3 P3 Re2'
_chemical_formula_weight         1341.09
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                80.8470(19)
_cell_angle_beta                 83.683(2)
_cell_angle_gamma                68.953(3)
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_cell_length_a                   11.4143(4)
_cell_length_b                   14.7078(6)
_cell_length_c                   15.8257(9)
_cell_measurement_reflns_used    22059
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2444.0(2)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
     ORTEP (Johnson, 1976)
     PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.9730
_diffrn_measurement_device_type  Nonius_KappaCCD
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        25.4
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    5.377
_exptl_absorpt_correction_T_max  0.5106
_exptl_absorpt_correction_T_min  0.3041
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.82
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_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         1.97
_refine_diff_density_min         -2.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         10871
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'1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                8185
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_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic010983g_7.cif
_cod_data_source_block           KSM83
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (118
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag' value 'YES'
changed to 'yes' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (74
times).

'_geom_bond_publ_flag' value 'NO' changed to 'no' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2444.0(3)
_cod_original_formula_sum        'C52 H47 Cl4 N1 O3 P3 Re2'
_cod_database_code               4317462