The coordination- and photochemistry of copper(i) complexes: variation of N^N ligands from imidazole to tetrazole.
Bergmann, Larissa; Braun, Carolin; Nieger, Martin; Bräse, Stefan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 608–621; doi:10.1039/c7dt03682e

data_7044924
_publ_section_title
;
 The coordination- and photochemistry of copper(i) complexes: variation of
 N^N ligands from imidazole to tetrazole.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              608
_journal_page_last               621
_journal_paper_doi               10.1039/c7dt03682e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C114 H98 Cu4 N8 P8, 2 (B F4)'
_chemical_formula_sum            'C114 H98 B2 Cu4 F8 N8 P8'
_chemical_formula_weight         2255.54
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                87.544(2)
_cell_angle_beta                 80.793(2)
_cell_angle_gamma                71.984(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7716(6)
_cell_length_b                   15.7488(7)
_cell_length_c                   28.7966(13)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.1
_cell_volume                     5437.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Shelxtl
_computing_publication_material  publCIF
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture with PHOTON 100 detector'
_diffrn_measurement_method       'rotation in \f and \w, 0.5\%, shutterless'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            68531
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.303
_diffrn_reflns_theta_min         2.951
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       plates
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
 possible solvent Et2, CH2Cl2 and/or water, neither the solvent
 or the amount of solvwent in the void could be determined,
 therefore it is neglected in the SHELXL unit card.
;
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1287
_refine_ls_number_reflns         19857
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+9.7700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17026
_reflns_number_total             19857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03682e2.cif
_cod_data_source_block           sb750_sq_compound_11
_cod_depositor_comments
'Adding full bibliography for 7044915--7044926.cif.'
_cod_database_code               7044924
_shelx_estimated_absorpt_t_min   0.538
_shelx_estimated_absorpt_t_max   0.823
_shelxl_version_number           2014-3
_shelx_res_checksum              295
_shelx_fab_checksum              69826