Tetranuclear copper(i) carboxylates: the effect of a stepwise increase in Lewis acidity on solid-state structures and photoluminescence.
Hietsoi, Oleksandr; Filatov, Alexander S.; Dubceac, Cristina; Petrukhina, Marina A.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8598–8603; doi:10.1039/c1dt10848d

data_7016555
_publ_section_title
;
 Tetranuclear copper(i) carboxylates: the effect of a stepwise increase
 in Lewis acidity on solid-state structures and photoluminescence.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8598
_journal_page_last               8603
_journal_paper_doi               10.1039/c1dt10848d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C12 Cu4 F20 O8'
_chemical_formula_sum            'C12 Cu4 F20 O8'
_chemical_formula_weight         906.28
_chemical_name_common
tetra-(pentafluoropropionato-O,O')-tetracopper(I,I,I,I)
_chemical_name_systematic
;
tetra-(pentafluoropropionato-O,O')-tetracopper(I,I,I,I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.578(2)
_cell_angle_beta                 68.502(2)
_cell_angle_gamma                88.872(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5176(12)
_cell_length_b                   10.2037(13)
_cell_length_c                   12.9156(16)
_cell_measurement_reflns_used    5785
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.30
_cell_volume                     1156.7(3)
_computing_cell_refinement       'SAINT Ver. 6.22 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9681
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.829
_exptl_absorpt_correction_T_max  0.8938
_exptl_absorpt_correction_T_min  0.5147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker-AXS, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0735P)^2^+2.5420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                4077
_reflns_number_total             4888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt10848d.txt
_cod_data_source_block           3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7016555