A novel alkoxide bridging motif between boron trifluoride and copper(ii) in a crown thioether complex
Sutton, Liam R.; Blake, Alexander J.; Cooke, Paul A.; Schröder, Martin; Chemical Communications  (2000) 563–; doi:10.1039/a908778h

data_7110785
_publ_section_title
;
 A novel alkoxide bridging motif between boron trifluoride and copper(ii)
 in a crown thioether complex
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              563
_journal_paper_doi               10.1039/a908778h
_journal_year                    2000
_chemical_formula_moiety         'C10 H19 B2 Cu F7 O S4'
_chemical_formula_sum            'C10 H19 B2 Cu F7 O S4'
_chemical_formula_weight         501.65
_chemical_name_common            {Cu^II^[14]aneS~4~-OBF~3~}(BF~4~)
_chemical_name_systematic
; 
 [14]aneS~4~-6-oxy(trifluoro)borato-S,S,S,S,-mu-O-copper(II)
 tetrafluoroborate
;
_space_group_IT_number           11
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_symmetry_space_group_name_Hall  '-P 2yb'
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_atom_sites_solution_primary     'heavy atom methods'
_atom_sites_solution_secondary   'from difference map'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.687(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_b                   11.0873(10)
_cell_length_c                   10.7640(9)
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      12.5
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_computing_cell_refinement       'STADI-4 (v. 1.07, Stoe & Cie, 1997a)'
_computing_data_collection       'STADI-4 (v. 1.07, Stoe & Cie, 1997a)'
_computing_data_reduction        'X-RED (v. 1.09, Stoe & Cie, 1997b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1997b)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe STADI-4 four-circle diffractometer'
_diffrn_measurement_method       'omega-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
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_diffrn_reflns_limit_l_min       -9
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_diffrn_standards_interval_time  60
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1688
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.061P)^2^+2.05P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                1432
_reflns_number_total             1688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908778hsup1.cif
_cod_data_source_block           4s14cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (17
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (24
times).

'_geom_torsion_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (16
times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.061P)^2^+2.05P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.061P)^2^+2.05P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'placed geometrically' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        907.69(10)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7110785