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_4344758
_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         'C26 H23 Br3 Cu2 N6 O, 5.25(C3 H7 N O)'
_chemical_formula_sum            'C41.75 H59.75 Br3 Cu2 N11.25 O6.25'
_chemical_formula_weight         1186.06
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_angle_beta                 102.78(3)
_cell_angle_gamma                90
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_cell_measurement_temperature    133(2)
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_cell_measurement_theta_min      1.640
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_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
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_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       23
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_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.947
_diffrn_reflns_theta_min         1.640
_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_size_mid          0.045
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_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11015
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.2004
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+11.6227P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_total             11015
_reflns_threshold_expression     'I > 2\s(I)'
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