The first symmetrical tetrarheniumcyclodiyne type cluster containing phosphine ligands: Re4(μ-O)4Cl4[P(C6H4OMe-p)3]4
Lau, Sophia S.; Fanwick, Phillip E.; Walton, Richard A.; Journal of the Chemical Society, Dalton Transactions  (1999) 2273–; doi:10.1039/a903367j

data_7702400
_publ_section_title
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 The first symmetrical tetrarheniumcyclodiyne type cluster containing
 phosphine ligands: Re4(\m-O)4Cl4[P(C6H4OMe-p)3]4
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_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2273
_journal_paper_doi               10.1039/a903367j
_journal_year                    1999
_chemical_formula_sum            'C86 H92 Cl4 O18 P4 Re4'
_chemical_formula_weight         2424.19
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)  '
_cell_angle_alpha                90.00
_cell_angle_beta                 114.1998(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9995(7)
_cell_length_b                   23.5126(7)
_cell_length_c                   14.3633(7)
_cell_measurement_reflns_used    35082
_cell_measurement_temperature    296
_cell_measurement_theta_max      31
_cell_measurement_theta_min      4
_cell_volume                     4312.4(3)
_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    Direct_methods_(SIR97,_Altomare_et_al.,_1997)
_diffrn_ambient_temperature      296
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.101
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35082
_diffrn_reflns_theta_max         31.02
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    5.937
_exptl_absorpt_correction_T_max  0.7710
_exptl_absorpt_correction_T_min  0.3540
_exptl_absorpt_correction_type   refined_empirical_(Spek,_1997
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.87
_exptl_crystal_description       brick
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.97
_refine_diff_density_min         -2.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10854
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/su_max          0.074
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+7.4940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                7175
_reflns_number_total             10854
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            903367j.txt
_cod_data_source_block           Compound4
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc ' was changed to
'calc' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4312.4(6)
_cod_original_sg_symbol_H-M      'p 1 21/c 1'
_cod_database_code               7702400