A cyclic hexacopper(ii) fluoro complex that encapsulates two fluoride anionsElectronic supplementary information (ESI) available: observed and simulated EPR spectra for 2. See http://www.rsc.org/suppdata/cc/b2/b207923m/
Liu, Xiaoming; McLaughlin, Abbie C.; de Miranda, Marcelo P.; McInnes, Eric J. L.; Kilner, Colin A.; Halcrow, Malcolm A.; Chemical Communications  (2002) 2978–; doi:10.1039/b207923m

data_7111256
_publ_contact_author             'Dr. Malcolm A. Halcrow'
_publ_contact_author_address
;
Department of Chemistry, 
University of Leeds,
Woodhouse Lane,
Leeds LS2 9JT,
UK
;
_publ_section_title
;
 A cyclic hexacopper(ii) fluoro complex that encapsulates two fluoride
 anionsElectronic supplementary information (ESI) available: observed and
 simulated EPR spectra for 2. See
 http://www.rsc.org/suppdata/cc/b2/b207923m/
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2978
_journal_paper_doi               10.1039/b207923m
_journal_year                    2002
_chemical_formula_moiety
'C84 H140 Cu6 F6 N24, 2F, 2[C H Cl3], 0.5[C7 H16]'
_chemical_formula_sum            'C89.5 H150 Cl6 Cu6 F8 N24'
_chemical_formula_weight         2308.27
_chemical_name_systematic
; 
Hexafluorotetrakis(3{5}-tertbutylpyrazolido)octakis(5-tertbutylpyrazole)-
hexacopper(II) difluoride bischloroform hemi-heptane solvate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.7688(4)
_cell_angle_beta                 82.1704(4)
_cell_angle_gamma                74.9426(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9428(1)
_cell_length_b                   20.4550(1)
_cell_length_c                   24.9037(2)
_cell_measurement_reflns_used    119167
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.75
_cell_volume                     5888.18(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Area detector 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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            119167
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.8531
_exptl_absorpt_correction_T_min  0.7111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            Turquoise
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             2406
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         26888
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+7.9093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                21793
_reflns_number_total             26888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207923msup1.cif
_cod_data_source_block           xlcu6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

The following automatic conversions were performed:
data name '_publ_contact_address' replaced with
'_publ_contact_author_address' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        5888.19(7)
_cod_original_formula_sum        'C89.50 H150 Cl6 Cu6 F8 N24'
_cod_database_code               7111256