Spacer-armed copper(ii) complexes with benzenecarboxylic acids and trifluoroacetylacetone aroylhydrazones.
Shul'gin, Victor F.; Konnik, Oleg V.; Gusev, Alexey N.; Boča, Roman; Dlháň, Lubor; Rusanov, Eduard B.; Alexandrov, Grygory G.; Eremenko, Igor L.; Linert, Wolfgang; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16878–16886; doi:10.1039/c3dt52483c

data_7024018
_publ_section_title
;
 Spacer-armed copper(ii) complexes with benzenecarboxylic acids and
 trifluoroacetylacetone aroylhydrazones.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16878
_journal_page_last               16886
_journal_paper_doi               10.1039/c3dt52483c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'(C54 H45 Cu3 F9 N12 O6), 1.5(C5 H5 N), (H2 O)'
_chemical_formula_sum            'C61.5 H54.5 Cu3 F9 N13.5 O7'
_chemical_formula_weight         1456.31
_chemical_name_systematic
;
mu3-[N,N',N''-Tris(methyltrifluoroacetylmethylmethylidene)
trimesoyltrihydrazine  hexa(pyridine)tricopper(2+) pyridine 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                118.9430(10)
_cell_angle_beta                 107.3080(10)
_cell_angle_gamma                90.6890(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6441(4)
_cell_length_b                   18.1616(6)
_cell_length_c                   18.3761(6)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.31
_cell_volume                     3463.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0317
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39930
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.9072
_exptl_absorpt_correction_T_min  0.7679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         15046
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1462P)^2^+6.7502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2532
_reflns_number_gt                9873
_reflns_number_total             15046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52483c.txt
_cod_data_source_block           cif_10
_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 
;
_cod_original_cell_volume        3463.56(19)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C61.50 H54.50 Cu3 F9 N13.50 O7'
_cod_database_code               7024018