Formation of 0D M5L2 helicate cage and 1D loop-and-chain complexes: stepwise assembly and catalytic activity
Zhang, Lu-Yin; Liu, Yu; Li, Kang; Pan, Mei; Yan, Cheng; Wei, Shi-Chao; Chen, Yong-Xin; Su, Cheng-Yong; CrystEngComm 15 (2013) 7106–; doi:10.1039/c3ce40845k

data_7210869
_publ_section_title
;
 Formation of 0D M5L2 helicate cage and 1D loop-and-chain complexes:
 stepwise assembly and catalytic activity
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              7106
_journal_paper_doi               10.1039/c3ce40845k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C88 H80 Cl16 Cu5 N20 O4'
_chemical_formula_weight         2366.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.249(4)
_cell_angle_beta                 102.326(4)
_cell_angle_gamma                108.969(5)
_cell_formula_units_Z            1
_cell_length_a                   12.6625(7)
_cell_length_b                   12.7389(7)
_cell_length_c                   15.6693(7)
_cell_measurement_reflns_used    7267
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.55
_cell_measurement_theta_min      2.90
_cell_volume                     2323.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13532
_diffrn_reflns_theta_full        62.55
_diffrn_reflns_theta_max         62.55
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    6.017
_exptl_absorpt_correction_T_max  0.3791
_exptl_absorpt_correction_T_min  0.3791
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1197
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.741
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         7267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0650
_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^)+(0.1108P)^2^+10.4915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1913
_reflns_number_gt                6302
_reflns_number_total             7267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40845k.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210869