Reversible supra-channel effects: 3D kagome structure and catalysis via a molecular array of 1D coordination polymers
Haeri Lee; Tae Hwan Noh; Ok-Sang Jung; Chem.Commun. 49 (2013) 9182–; doi:10.1039/c3cc45587d

data_7109830
_publ_section_title
;
 Reversible supra-channel effects: 3D kagome structure and catalysis via a
 molecular array of 1D coordination polymers
;
_journal_name_full               Chem.Commun.
_journal_page_first              9182
_journal_paper_doi               10.1039/c3cc45587d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C153 H157 B6 Cl12 Cu3 F24 N15 O44'
_chemical_formula_weight         4046.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 96.2840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.6764(4)
_cell_length_b                   22.1804(2)
_cell_length_c                   21.8948(4)
_cell_measurement_reflns_used    8084
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      2.20
_cell_volume                     18669.8(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Breeze 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  0.1253
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            141709
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.8284
_exptl_absorpt_correction_T_min  0.7705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             8276
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         18363
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_gt           0.1195
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3300
_refine_ls_wR_factor_ref         0.3911
_reflns_number_gt                9623
_reflns_number_total             18363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45587d.txt
_cod_data_source_block           rr
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7109830