Structure and vibrational properties of ethyltrioxorhenium(vii), C2H5ReO3, investigated by gas electron diffraction, single crystal X-ray diffraction, IR spectroscopy and quantum chemical calculations
Downs, Anthony J.; Geisberger, Martin R.; Green, Jennifer C.; Greene, Tim M.; Haaland, Arne; Herrmann, Wolfgang A.; Morris, Leigh J.; Parsons, Simon; Scherer, Wolfgang; Volden, Hans Vidar; Journal of the Chemical Society, Dalton Transactions  (2002) 3342–; doi:10.1039/b204235p

data_7011806
_publ_section_title
;
 Structure and vibrational properties of ethyltrioxorhenium(vii),
 C2H5ReO3, investigated by gas electron diffraction, single crystal
 X-ray diffraction, IR spectroscopy and quantum chemical calculations
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3342
_journal_paper_doi               10.1039/b204235p
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety         EtReO3
_chemical_formula_sum            'C2 H5 O3 Re'
_chemical_formula_weight         263.26
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             99-30-10
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 98.01(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.421(3)
_cell_length_b                   5.111(2)
_cell_length_c                   15.108(5)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    150
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     491.0(3)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_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    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe Stadi-4 diffractometer'
_diffrn_measurement_method       Omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5095
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    24.97
_exptl_absorpt_correction_T_max  0.0939
_exptl_absorpt_correction_T_min  0.0432
_exptl_absorpt_correction_type   'Optimised numerical'
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    3.56
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' cylinder '
_exptl_crystal_F_000             458.43
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.51
_refine_diff_density_min         -2.68
_refine_ls_extinction_coef       9.5(16)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0598
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         658
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000127
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
1.67    -.750     1.27    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0435
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                658
_reflns_number_total             1422
_reflns_threshold_expression     >2.00\s(I)
_cod_data_source_file            b204235p.txt
_cod_data_source_block           etreo3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C2 H5 O3 Re1 '
_cod_database_code               7011806