Neutral, heteroleptic copper(i)-4H-imidazolate complexes: synthesis and characterization of their structural, spectral and redox properties.
Schulz, M.; Dröge, F; Herrmann-Westendorf, F; Schindler, J.; Görls, H; Presselt, M.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4835–4842; doi:10.1039/c5dt04435a

data_7038292
_publ_section_title
;
 Neutral, heteroleptic copper(i)-4H-imidazolate complexes: synthesis and
 characterization of their structural, spectral and redox properties.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4835
_journal_page_last               4842
_journal_paper_doi               10.1039/c5dt04435a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C63 H51 Cu N4 O5 P2'
_chemical_formula_sum            'C63 H51 Cu N4 O5 P2'
_chemical_formula_weight         1069.56
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-22 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                70.329(1)
_cell_angle_beta                 63.513(1)
_cell_angle_gamma                77.344(1)
_cell_formula_units_Z            2
_cell_length_a                   14.1809(3)
_cell_length_b                   14.5825(3)
_cell_length_c                   15.1972(3)
_cell_measurement_temperature    133(2)
_cell_volume                     2639.77(10)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20136
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         11670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.3790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                10120
_reflns_number_total             11670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04435a1.cif
_cod_data_source_block           FO5695
_cod_depositor_comments
'Adding full bibliography for 7038292--7038295.cif.'
_cod_original_cell_volume        2639.77(9)
_cod_database_code               7038292