Supramolecular Framework with Two Different Kinds of Channels via Self-Assembly of 1D Coordination Polymers in a Prismatic Manner
Park, Byung Il; Chun, In Sung; Lee, Young-A; Park, Ki-Min; Jung, Ok-Sang; Inorganic Chemistry 45 (2006) 4310–4312; doi:10.1021/ic052053t

data_4332032
_publ_section_title
;
 Supramolecular Framework with Two Different Kinds of Channels via
 Self-Assembly of 1D Coordination Polymers in a Prismatic Manner
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4310
_journal_page_last               4312
_journal_paper_doi               10.1021/ic052053t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C40.67 H49.33 Cl3.33 Cu N4 O8 Si4'
_chemical_formula_weight         1016.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           184
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6 -2c'
_symmetry_space_group_name_H-M   'P 6 c c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.6312(3)
_cell_length_b                   19.6312(3)
_cell_length_c                   28.7145(10)
_cell_measurement_reflns_used    7573
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.40
_cell_volume                     9583.5(4)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1021
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            57169
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max
; 
Ratio of minimum to maximum apparent transmission:  0.865376 
;
_exptl_absorpt_correction_type   empirical(SADABS)
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3162
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.358
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0704
_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^)+(0.1047P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                4360
_reflns_number_total             7691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052053tsup1.cif
_cod_data_source_block           p-4ss
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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      P6cc
_cod_database_code               4332032