Four copper(II) pyrazolido complexes derived from reactions of 3{5}-substituted pyrazoles with CuF(2) or Cu(OH)(2).
Mokuolu, Q. Folshade; Foguet-Albiol, Dolos; Jones, Leigh F.; Wolowska, Joanna; Kowalczyk, Radoslaw M.; Kilner, Colin A.; Christou, George; McGowan, Patrick C.; Halcrow, Malcolm A.; Dalton transactions (Cambridge, England : 2003)  (2007) 1392–1399; doi:10.1039/b618780c

data_7005269
_publ_section_title
;
 Four copper(II) pyrazolido complexes derived from reactions of
 3{5}-substituted pyrazoles with CuF(2) or Cu(OH)(2).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1392
_journal_page_last               1399
_journal_paper_doi               10.1039/b618780c
_journal_year                    2007
_chemical_formula_moiety
'C81 H58 Cu4 F12 N18, 0.75[C H2 Cl2], 0.25[C9 H7 F N2]'
_chemical_formula_sum            'C84 H61.25 Cl1.5 Cu4 F12.25 N18.5'
_chemical_formula_weight         1869.85
_chemical_name_common
;
Pentakis(3(5)-(4-fluorophenyl)pyrazolido)tetrakis(5-(4-
fluorophenyl)pyrazole) trifluorotetracopper(ii) dichloromethane
(1/0.75) 3(5)-(4-fluorophenyl)pyrazole (1/0.25) solvate
;
_chemical_name_systematic
;
Pentakis[3{5}-(4-fluorophenyl)pyrazolido]tetrakis[5-(4-fluorophenyl)pyrazole]
trifluorotetracopper(II) dichloromethane (1/0.75) 3{5}-(4-fluorophenyl)pyrazole
(1/0.25) 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                90.5532(2)
_cell_angle_beta                 103.5682(3)
_cell_angle_gamma                106.7792(4)
_cell_formula_units_Z            4
_cell_length_a                   17.0552(1)
_cell_length_b                   20.9288(1)
_cell_length_c                   25.8492(2)
_cell_measurement_reflns_used    171105
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.34
_cell_volume                     8557.63(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w and \f 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  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            171105
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.440
_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            Blue
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             3786
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2660
_refine_ls_number_reflns         39023
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1110P)^2^+5.9930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                27281
_reflns_number_total             39023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618780c.txt
_cod_data_source_block           c:\datasets\leeds\smcuf2~3\smcupyf2
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8557.65(9)
_cod_original_formula_sum        'C84 H61.25 Cl1.50 Cu4 F12.25 N18.50'
_cod_database_code               7005269