A trigonal prismatic Cu6-pyrazolato complex containing a μ6-F ligand.
Mathivathanan, Logesh; Al-Ameed, Karrar; Lazarou, Katerina; Trávníček, Zdeněk; Sanakis, Yiannis; Herchel, Radovan; McGrady, John E.; Raptis, Raphael G.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20685–20691; doi:10.1039/c5dt03892h

data_7037100
_publ_section_title
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 A trigonal prismatic Cu6-pyrazolato complex containing a \m6-F ligand.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20685
_journal_page_last               20691
_journal_paper_doi               10.1039/c5dt03892h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C63 H53 Cu6 F N18 O2'
_chemical_formula_weight         1494.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
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2015-10-05 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                91.652(6)
_cell_angle_beta                 105.727(6)
_cell_angle_gamma                93.025(6)
_cell_formula_units_Z            2
_cell_length_a                   13.344(6)
_cell_length_b                   16.175(8)
_cell_length_c                   16.597(8)
_cell_measurement_reflns_used    8433
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.18
_cell_volume                     3440(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.1559
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37037
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.959
_diffrn_reflns_theta_min         1.262
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         14483
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6253
_reflns_number_total             14483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03892h2.cif
_cod_data_source_block           log103s_sq_d
_cod_depositor_comments          'Adding full bibliography for 7037100.cif.'
_cod_database_code               7037100
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.909
_exptl_absorpt_special_details   'SADABS 2014/7'
_shelx_res_checksum              63973