Assemblies of multiply bonded [Re2]n+ cores possessing bond orders of 3 or 3.5 that are linked by dicarboxylate bridges
Bera, Jitendra K.; Clérac, Rodolphe; Fanwick, Phillip E.; Walton, Richard A.; Journal of the Chemical Society, Dalton Transactions  (2002) 2168–; doi:10.1039/b200561c

data_7011496
_publ_section_title
;
 Assemblies of multiply bonded [Re2]n+ cores possessing bond orders of
 3 or 3.5 that are linked by dicarboxylate bridges
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2168
_journal_paper_doi               10.1039/b200561c
_journal_year                    2002
_chemical_formula_sum            'C64.87 H60.6 Cl2 Fe O5.43 P4 Re2'
_chemical_formula_weight         1550.17
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_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
'International Tables for Crystallography (Vol C)'
_audit_creation_date             10-05-00
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.7556(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4909(2)
_cell_length_b                   17.7630(3)
_cell_length_c                   27.8096(6)
_cell_measurement_reflns_used    54835
_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     6127.4(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)
Xtal_GX (Hall, 1995)
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      173
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            54835
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    4.468
_exptl_absorpt_correction_T_max  0.3659
_exptl_absorpt_correction_T_min  0.1481
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_description       needle
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.22
_refine_diff_density_min         -2.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         15087
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+4.4513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                12301
_reflns_number_total             15590
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b200561c.txt
_cod_data_source_block           DFC36X
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6127.4(3)
_cod_original_sg_symbol_H-M      'p 1 21/c 1'
_cod_original_formula_sum        'C64.87 H60.60 Cl2 Fe O5.43 P4 Re2'
_cod_database_code               7011496