Photochemistry and Redox Chemistry of an Unsymmetrical Bimetallic Copper(I) Complex.
Back, Oliver; Leppin, Jana; Förster, Christoph; Heinze, Katja; Inorganic chemistry 55 (2016) 9653–9662; doi:10.1021/acs.inorgchem.6b01400

data_4348586
_publ_section_title
;
 Photochemistry and Redox Chemistry of an Unsymmetrical Bimetallic
 Copper(I) Complex.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9653
_journal_page_last               9662
_journal_paper_doi               10.1021/acs.inorgchem.6b01400
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C30 H34 Cu N4'
_chemical_formula_weight         514.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                78.506(10)
_cell_angle_beta                 88.588(10)
_cell_angle_gamma                73.641(10)
_cell_formula_units_Z            2
_cell_length_a                   10.021(4)
_cell_length_b                   10.316(4)
_cell_length_c                   13.898(5)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.7601
_cell_measurement_theta_min      2.3216
_cell_volume                     1350.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.119
_diffrn_reflns_theta_min         1.496
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       plate
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0519P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4696
_reflns_number_total             6534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01400_si_003.cif
_cod_data_source_block           ob1
_cod_original_cell_volume        1350.1(9)
_cod_database_code               4348586
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              69422
_shelx_hkl_checksum              98736