Bond-valence approach to the copper-copper and copper-oxygen bonding in binuclear copper(II) complexes: Structure of tetrakis(2-fluorobenzoato-O,O')-bis (2-fluorobenzoate-O) dicopper(II)
Fedor Valach; Miroslav Tokarčík; Thierry Maris; David J. Watkin; Keith Prout; Zeitschrift für Kristallographie - Crystalline Materials 215 (2000) 56–60; doi:10.1524/zkri.2000.215.1.56

data_1501615
_publ_section_title
;
 Bond-valence approach to the copper-copper and copper-oxygen bonding in
 binuclear copper(II) complexes: Structure of
 tetrakis(2-fluorobenzoato-O,O')-bis (2-fluorobenzoate-O) dicopper(II)
;
_journal_issue                   1
_journal_name_full
;
Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first              56
_journal_page_last               60
_journal_paper_doi               10.1524/zkri.2000.215.1.56
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         ' C21 H13 Cu1 O6 F3 '
_chemical_formula_sum            'C21 H13 Cu F3 O6'
_chemical_formula_weight         481.86
_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
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 91.62(4)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   10.633(3)
_cell_length_b                   12.528(3)
_cell_length_c                   14.729(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     1961.3(8)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' Enraf-nonius CAD4 '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4038
_diffrn_reflns_theta_max         75.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        3.94
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.14
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '\y scan,(North et al, 1968)'
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             967.17
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.48
_refine_ls_extinction_coef       62.4(62)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0574
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3204
_refine_ls_R_factor_obs          0.0448
_refine_ls_shift/su_max          0.001140
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 3.49 1.84 2.72
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0539
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_observed          3204
_reflns_number_total             4038
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_cell_volume        1961.2
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C21 H13 Cu1 O6 F3 '
_cod_database_code               1501615