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_7005268
_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         'C72 H56 Cu4 N16, 0.5[C5 H12]'
_chemical_formula_sum            'C74.5 H62 Cu4 N16'
_chemical_formula_weight         1435.56
_chemical_name_common
;Octakis(3(5)-phenylpyrazolido)tetracopper(ii) hemi-pentane
solvate
;
_chemical_name_systematic
;
Octakis[3{5}-phenylpyrazolido]tetracopper(II) hemi-pentane solvate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.117(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.978(4)
_cell_length_b                   17.233(3)
_cell_length_c                   22.798(5)
_cell_measurement_reflns_used    166799
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.31
_cell_measurement_theta_min      2.45
_cell_volume                     6805(2)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_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 '120 microns'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            166799
_diffrn_reflns_theta_full        29.31
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2002). SADABS v. 2.03. University of
G/ottingen, Germany.
;
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         18445
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0555P)^2^+5.1252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                12313
_reflns_number_total             18446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618780c.txt
_cod_data_source_block           c:\datasets\leeds\newsmc~1\smcufph
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C74.50 H62 Cu4 N16'
_cod_database_code               7005268