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_7038295
_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         'C61 H44 Cu F6 N5 O P2'
_chemical_formula_sum            'C61 H44 Cu F6 N5 O P2'
_chemical_formula_weight         1102.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_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                90
_cell_angle_beta                 100.928(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7550(1)
_cell_length_b                   19.8468(3)
_cell_length_c                   22.9847(4)
_cell_measurement_temperature    133(2)
_cell_volume                     5265.07(13)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35568
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         11970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0296P)^2^+10.7914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                10217
_reflns_number_total             11970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04435a1.cif
_cod_data_source_block           FO5727
_cod_depositor_comments
'Adding full bibliography for 7038292--7038295.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7038295