CuII-mediated controllable creation of tertiary and quaternary carbon centers: designed assembly and structures of a new class of copper complexes supported by in situ generated substituted 1-pyridineimidazo[1,5-a]pyridine ligands
Chen, Yanmei; Li, Lei; Cao, Yanyuan; Wu, Jian; Gao, Qian; Li, Yahong; Hu, Hailiang; Liu, Wei; Liu, Yonglu; Kang, Zhenhui; Li, Jingping; CrystEngComm 15 (2013) 2675–; doi:10.1039/c3ce00012e

data_7209569
_publ_section_title
;
 CuII-mediated controllable creation of tertiary and quaternary carbon
 centers: designed assembly and structures of a new class of copper
 complexes supported by in situ generated substituted
 1-pyridineimidazo[1,5-a]pyridine ligands
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2675
_journal_paper_doi               10.1039/c3ce00012e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C50 H34 Cl2 Cu2 N12'
_chemical_formula_sum            'C50 H34 Cl2 Cu2 N12'
_chemical_formula_weight         1000.87
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.220(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.271(4)
_cell_length_b                   17.067(6)
_cell_length_c                   12.280(5)
_cell_measurement_reflns_used    311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.098
_cell_measurement_theta_min      2.307
_cell_volume                     2152.1(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12598
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.8727
_exptl_absorpt_correction_T_min  0.8445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2062
_reflns_number_total             4225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00012e.txt
_cod_data_source_block           t
_cod_original_cell_volume        2152.3(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7209569