Unprecedented copper(II) mediated in situ formation of gem-diol binuclear complexes: A combined experimental and computational study
Patel, Ram Niwas; Singh, Yogendra Pratap; Singh, Yogendra; Butcher, R. J; Zeller, Matthias; RSC Adv.  (2016) –; doi:10.1039/C6RA20367A

data_7227002
_publ_section_title
;
 Unprecedented copper(II) mediated in situ formation of gem-diol binuclear
 complexes: A combined experimental and computational study
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA20367A
_journal_year                    2016
_chemical_formula_sum            'C48 H44 Cu2 N6 O15'
_chemical_formula_weight         1071.97
_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-2014/7
_audit_update_record
;
2016-07-28 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.905(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.209(2)
_cell_length_b                   14.0476(17)
_cell_length_c                   18.549(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4659.0(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.888
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24142
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         32.080
_diffrn_reflns_theta_min         1.831
_exptl_absorpt_coefficient_mu    0.991
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             2208
_refine_diff_density_max         2.034
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         14455
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0752P)^2^+3.9201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               7227002
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_shelx_res_checksum              54617