Influence of Second Coordination Sphere Hydroxyl Groups on the Reactivity of Copper(I) Complexes
Christopher S. Letko; Thomas B. Rauchfuss; Xiaoyuan Zhou; Danielle L. Gray; Inorganic Chemistry 51 (2012) 4511–4520; doi:10.1021/ic202207e

data_4328883
_publ_contact_author
; 
Danielle L. Gray 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       dgray@illinois.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 244 1708'
_publ_section_title
;
 Influence of Second Coordination Sphere Hydroxyl Groups on the Reactivity
 of Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4511
_journal_page_last               4520
_journal_paper_doi               10.1021/ic202207e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C36 H32 Cu2 N6 O2, C32 H12 B F24'
_chemical_formula_sum            'C68 H44 B Cu2 F24 N6 O2'
_chemical_formula_weight         1570.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
? 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.503(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.0322(11)
_cell_length_b                   28.4406(14)
_cell_length_c                   23.7915(12)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.37
_cell_measurement_theta_min      2.18
_cell_volume                     13405.7(12)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)'
_computing_data_reduction
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
;
_computing_molecular_graphics
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ba35mas
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            215144
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_correction_T_min  0.7723
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       prism
_exptl_crystal_F_000             6312
_exptl_crystal_id                ba35mas
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-1 -1 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.808
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2354
_refine_ls_number_reflns         24606
_refine_ls_number_restraints     5607
_refine_ls_restrained_S_all      1.438
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+28.0653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                15243
_reflns_number_total             24606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202207e_si_002_4.cif
_cod_data_source_block           ba35mas
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4328883