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_4124758
_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            'C35 H47 Cu N5 O9'
_chemical_formula_weight         745.32
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 97.3942(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2606(2)
_cell_length_b                   13.1441(3)
_cell_length_c                   26.4770(6)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      3.37
_cell_volume                     3541.16(13)
_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 0.993
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27570
_diffrn_reflns_theta_full        68.27
_diffrn_reflns_theta_max         68.27
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6447
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+4.6200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                5951
_reflns_number_total             6447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b10985_si_001.cif
_cod_data_source_block           NO2LCuOH2(THF)
_cod_depositor_comments
'Adding full bibliography for 4124756--4124761.cif.'
_cod_database_code               4124758
_shelx_estimated_absorpt_t_min   0.5860
_shelx_estimated_absorpt_t_max   0.7531
_plat420_alert_2_b
;
H-atom is pointed directly towards center of phenyl ring.  No other suitable D-H acceptor was found.
;