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_1560203
_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_moiety         'C15 H39 Cu N4 P3, B C24 F20'
_chemical_formula_sum            'C39 H39 B Cu F20 N4 P3'
_chemical_formula_weight         1111.00
_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_date             2018-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-19 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                93.503(7)
_cell_angle_beta                 105.397(6)
_cell_angle_gamma                107.916(6)
_cell_formula_units_Z            2
_cell_length_a                   13.4430(19)
_cell_length_b                   14.253(2)
_cell_length_c                   14.599(2)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.51
_cell_volume                     2534.8(6)
_computing_cell_refinement       'Bruker SAINT v8.34A'
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_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
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_diffrn_measured_fraction_theta_max 0.993
_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  0.0372
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_min         1.465
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.631
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_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
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_platon_squeeze_details
;
TITL mo_3523a_0m
CELL   13.4430   14.2530   14.5990     93.50    105.40    107.92
SPGR P-1
C101 0.048 0.017 0.488 !       7.46 eA-3
C102 0.856 0.933 0.434 !       6.00 eA-3
C103 0.656 0.849 0.350 !       4.84 eA-3
C104 0.564 0.935 0.417 !       4.17 eA-3
C105 0.479 0.029 0.505 !       4.09 eA-3
C106 0.752 0.887 0.449 !       3.96 eA-3
C107 0.636 0.880 0.425 !       2.66 eA-3
Q108 0.049 0.085 0.425 !       0.96 eA-3
C109 0.526 0.101 0.467 !       0.64 eA-3
Q110 0.893 0.016 0.481 !       0.62 eA-3
Q111 0.429 0.263 0.253 !       0.59 eA-3
C112 0.237 0.155 0.498 !       0.56 eA-3
C113 0.702 0.922 0.371 !       0.56 eA-3
Q114 0.373 0.313 0.230 !       0.55 eA-3
Q115 0.542 0.363 0.300 !       0.52 eA-3
Q116 0.549 0.222 0.193 !       0.52 eA-3
C117 0.155 0.099 0.498 !       0.52 eA-3
;
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+1.4303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                8941
_reflns_number_total             11597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06364a2.cif
_cod_data_source_block           3523
_cod_depositor_comments
'Adding full bibliography for 1560199--1560203.cif.'
_cod_database_code               1560203
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.900
_platon_squeeze_void_probe_radius 1.20