Perturbing the Copper(III)-Hydroxide Unit through Ligand Structural Variation.
Dhar, Debanjan; Yee, Gereon M.; Spaeth, Andrew D.; Boyce, David W.; Zhang, Hongtu; Dereli, Büsra; Cramer, Christopher J.; Tolman, William B.; Journal of the American Chemical Society 138 (2016) 356–368; doi:10.1021/jacs.5b10985

data_4124756
_publ_section_title
;
 Perturbing the Copper(III)-Hydroxide Unit through Ligand Structural
 Variation.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              356
_journal_page_last               368
_journal_paper_doi               10.1021/jacs.5b10985
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C39 H56 Cu N6 O7'
_chemical_formula_weight         784.43
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2508(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5387(4)
_cell_length_b                   30.5348(14)
_cell_length_c                   15.3867(7)
_cell_measurement_reflns_used    2876
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.48
_cell_measurement_theta_min      2.89
_cell_volume                     3934.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'normal parabolic mirrors'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68237
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.584
_diffrn_reflns_theta_min         2.894
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular Chunks'
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8004
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0515P)^2^+3.7941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7674
_reflns_number_total             8004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b10985_si_001.cif
_cod_data_source_block           (Et4N)NO2LCuOH
_cod_depositor_comments
'Adding full bibliography for 4124756--4124761.cif.'
_cod_database_code               4124756
_shelxl_version_number           2013-4
_shelx_res_checksum              5920
_shelx_hkl_checksum              20678