#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/16/7011643.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7011643
loop_
_publ_author_name
'Morris, Leigh J.'
'Downs, Anthony J.'
'Green, Jennifer C.'
'Greene, Tim M.'
'Teat, Simon J.'
'Parsons, Simon'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.02061(18) 0.01394(18) 0.02044(17) 0.0000 0.00053(11) 0.0000
O1 0.049(3) 0.0122(18) 0.039(2) 0.0000 -0.000(2) 0.0000
C1 0.031(3) 0.027(3) 0.028(3) 0.0017(11) -0.000(3) -0.0001(11)
C2 0.027(3) 0.028(3) 0.038(4) -0.0009(12) 0.012(3) 0.0004(12)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
Re1 0.0000 0.38654(2) 0.2500 0.0183 1.0000 Uani
O1 0.0000 0.6898(7) 0.2500 0.0334 1.0000 Uani
C1 0.0937(9) 0.2407(7) 0.4028(8) 0.0286 1.0000 Uani
C2 0.1510(8) 0.2401(7) 0.1559(9) 0.0314 1.0000 Uani
H11 0.0917 0.0608 0.3983 0.0600 1.0000 Uiso
H12 0.0543 0.2960 0.4800 0.0600 1.0000 Uiso
H13 0.1814 0.2960 0.4012 0.0600 1.0000 Uiso
H21 0.1469 0.0602 0.1593 0.0600 1.0000 Uiso
H22 0.2287 0.2952 0.1969 0.0600 1.0000 Uiso
H23 0.1502 0.2952 0.0692 0.0600 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0029 0.0015 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0101 0.0057 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'Re  ' -0.7969 6.8850 28.7621 1.6719 15.7189 9.0923 14.5564 0.3505 5.4417
52.0862 10.4720 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Re1 . C1 . 112.53(14) yes
C1 . Re1 . C1 5_555 134.9(3) yes
O1 . Re1 . C2 . 112.70(14) yes
C1 . Re1 . C2 . 81.8(5) yes
C1 5_555 Re1 . C2 . 81.2(5) yes
C2 . Re1 . C2 5_555 134.6(3) yes
Re1 . C1 . H11 . 109.5(6) no
Re1 . C1 . H12 . 109.8(5) no
H11 . C1 . H12 . 109.9(7) no
Re1 . C1 . H13 . 109.2(5) no
H11 . C1 . H13 . 109.0(7) no
H12 . C1 . H13 . 109.4(7) no
Re1 . C2 . H21 . 109.4(6) no
Re1 . C2 . H22 . 109.1(6) no
H21 . C2 . H22 . 108.9(8) no
Re1 . C2 . H23 . 109.8(6) no
H21 . C2 . H23 . 110.1(8) no
H22 . C2 . H23 . 109.5(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 . O1 . 1.684(4) yes
Re1 . C1 . 2.113(8) yes
Re1 . C2 . 2.107(8) yes
C1 . H11 . 1.000(4) no
C1 . H12 . 0.994(9) no
C1 . H13 . 1.006(9) no
C2 . H21 . 1.000(4) no
C2 . H22 . 1.01(1) no
C2 . H23 . 0.99(1) no
