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_7210868
_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            'C217.5 H259.5 Cl20 Cu10 N56.5 O30.5'
_chemical_formula_weight         5497.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 110.867(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.0954(3)
_cell_length_b                   29.8975(5)
_cell_length_c                   24.9908(4)
_cell_measurement_temperature    150(2)
_cell_volume                     14029.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48815
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    3.112
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4554
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5668
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.356(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3322
_refine_ls_number_reflns         31621
_refine_ls_number_restraints     1408
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2182
_reflns_number_gt                20518
_reflns_number_total             31621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40845k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C217.50 H259.50 Cl20 Cu10 N56.50 O30.50'
_cod_database_code               7210868