Structural studies and matrix photochemistry of tetramethyloxorhenium(vi), (CH3)4ReO, and related compounds
Morris, Leigh J.; Downs, Anthony J.; Green, Jennifer C.; Greene, Tim M.; Teat, Simon J.; Parsons, Simon; Journal of the Chemical Society, Dalton Transactions  (2002) 3142–; doi:10.1039/b202425j

data_7011643
_publ_section_title
;
 Structural studies and matrix photochemistry of
 tetramethyloxorhenium(vi), (CH3)4ReO, and related compounds
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3142
_journal_paper_doi               10.1039/b202425j
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety         O=ReMe4
_chemical_formula_sum            'C4 H12 O Re'
_chemical_formula_weight         262.34
_chemical_melting_point          ?
_chemical_name_systematic
;
Tetramethyloxorhenium
;
_space_group_IT_number           15
_symmetry_cell_setting           'Monoclinic twin'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_audit_creation_date             99-05-06
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                90
_cell_angle_beta                 90.090(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.922(4)
_cell_length_b                   5.5519(18)
_cell_length_c                   10.894(4)
_cell_measurement_reflns_used    5979
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      5.39
_cell_volume                     660.6(4)
_computing_cell_refinement       'LSCELL (Clegg)'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    Shelxs97
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Bruker SMART, St. 9.8 Daresbury'
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  Silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68860
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9196
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         5
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.82
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.64
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             473.49
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.63
_refine_diff_density_min         -2.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.0277
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         1298
_refine_ls_R_factor_obs          0.0379
_refine_ls_shift/su_max          0.000781
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
1.31 0.624 1.14
;
_refine_ls_weighting_scheme      'Chebychev 3-term polynomial'
_refine_ls_wR_factor_obs         0.0375
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_observed          1298
_reflns_number_total             1496
_reflns_observed_criterion       >2.00sigma(I)
_cod_data_source_file            b202425j.txt
_cod_data_source_block           oreme4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        660.6
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C4 H12 Re1 O1 '
_cod_database_code               7011643