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_7209568
_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         'C49 H32 Cl2 Cu2 N12, Cl4 Cu2, 2(C2 H6 O)'
_chemical_formula_sum            'C53 H44 Cl6 Cu4 N12 O2'
_chemical_formula_weight         1347.86
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 105.875(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4628(18)
_cell_length_b                   10.8337(15)
_cell_length_c                   20.597(3)
_cell_measurement_reflns_used    4291
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.275
_cell_measurement_theta_min      2.531
_cell_volume                     2674.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\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_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18969
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  0.7114
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5028
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.1288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+36.5375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2922
_refine_ls_wR_factor_ref         0.3017
_reflns_number_gt                3927
_reflns_number_total             5028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00012e.txt
_cod_data_source_block           1(ccdc888199)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7209568