Copper Complexes with NH-Imidazolyl and NH-Pyrazolyl Units and Determination of Their Bond Dissociation Gibbs Energies.
Wilting, Alexander; Kügler, Merle; Siewert, Inke; Inorganic chemistry 55 (2016) 1061–1068; doi:10.1021/acs.inorgchem.5b02084

data_4344759
_publ_section_title
;
 Copper Complexes with NH-Imidazolyl and NH-Pyrazolyl Units and
 Determination of Their Bond Dissociation Gibbs Energies.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1061
_journal_page_last               1068
_journal_paper_doi               10.1021/acs.inorgchem.5b02084
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C28 H27 Br3 Cu2 N6 O, 2.5(C3 H7 N O)'
_chemical_formula_sum            'C35.5 H44.5 Br3 Cu2 N8.5 O3.5'
_chemical_formula_weight         1013.10
_chemical_name_systematic
;
 ?
;
_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-2013
_cell_angle_alpha                82.158(3)
_cell_angle_beta                 84.692(3)
_cell_angle_gamma                71.183(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7087(4)
_cell_length_b                   13.8549(6)
_cell_length_c                   17.1249(7)
_cell_measurement_reflns_used    47244
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.976
_cell_measurement_theta_min      1.563
_cell_volume                     2157.13(16)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47244
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.976
_diffrn_reflns_theta_min         1.563
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.808
_exptl_absorpt_correction_T_max  0.6981
_exptl_absorpt_correction_T_min  0.4768
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         47244
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0875
_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^)+(0.1714P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32213
_reflns_number_total             47244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02084_si_002.cif
_cod_data_source_block           mk422a
_cod_original_formula_sum        'C35.50 H44.50 Br3 Cu2 N8.50 O3.50'
_cod_database_code               4344759
_shelx_estimated_absorpt_t_min   0.395
_shelx_estimated_absorpt_t_max   0.750
_shelxl_version_number           2013-4
_shelx_res_checksum              68398
_shelx_hkl_checksum              75231