Using internal electrostatic fields to manipulate the valence manifolds of copper complexes
Weberg, Alexander B.; McCollom, Samuel P.; Thierer, Laura M.; Gau, Michael R.; Carroll, Patrick J.; Tomson, Neil C.; Chemical Science 12 (2021) 4395–4404; doi:10.1039/D0SC06364A

data_1560199
_publ_section_title
;
 Using internal electrostatic fields to manipulate the valence manifolds
 of copper complexes
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              4395
_journal_page_last               4404
_journal_paper_doi               10.1039/D0SC06364A
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C65 H65 Cu F3 N4 O4 P3 S'
_chemical_formula_weight         1211.72
_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
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-11-19 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                88.365(2)
_cell_angle_beta                 83.658(2)
_cell_angle_gamma                83.887(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6937(4)
_cell_length_b                   10.7364(4)
_cell_length_c                   25.1952(10)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.53
_cell_volume                     2858.25(19)
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_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       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71105
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         1.627
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       plank
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         13007
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0734P)^2^+9.0003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                9914
_reflns_number_total             13007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06364a2.cif
_cod_data_source_block           3190
_cod_depositor_comments
'Adding full bibliography for 1560199--1560203.cif.'
_cod_database_code               1560199
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.972