Ligand-controlled syntheses of copper(i) complexes with metal-metal interactions: crystal structure and relativistic density functional theory investigation.
Liu, Jun-Feng; Min, Xue; Lv, Jin-Yu; Pan, Fu-Xing; Pan, Qing-Jiang; Sun, Zhong-Ming; Inorganic chemistry 53 (2014) 11068–11074; doi:10.1021/ic5015797

data_4341220
_publ_section_title
;
 Ligand-controlled syntheses of copper(i) complexes with metal-metal
 interactions: crystal structure and relativistic density functional
 theory investigation.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11068
_journal_page_last               11074
_journal_paper_doi               10.1021/ic5015797
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C106 H136 Cu2 K2 N4 O12 Si2'
_chemical_formula_weight         1919.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                90.00
_cell_angle_beta                 111.1340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9799(7)
_cell_length_b                   18.3062(9)
_cell_length_c                   19.7665(9)
_cell_measurement_reflns_used    '10035 / 0 / 552'
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      1.57
_cell_volume                     5055.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II CCD '
_diffrn_measurement_method       multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31523
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellowish
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10035
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.9714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                6696
_reflns_number_total             10035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5015797_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4341220--4341222.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4341220