Hierarchically Ordered Homochiral Metal-Organic Frameworks Built from Exceptionally Large Rectangles and Squares
Chuan-De Wu; Liqing Ma; Wenbin Lin; Inorganic Chemistry 47 (2008) 11446–11448; doi:10.1021/ic800514f

data_4305518
_publ_section_title
;
Hierarchically Ordered Homochiral Metal-Organic Frameworks Built from
Exceptionally Large Rectangles and Squares
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11446
_journal_page_last               11448
_journal_paper_doi               10.1021/ic800514f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C214 H186 Cl10 Cu3 N18 O18'
_chemical_formula_weight         3842.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                81.901(3)
_cell_angle_beta                 80.008(3)
_cell_angle_gamma                74.554(3)
_cell_formula_units_Z            1
_cell_length_a                   13.9540(7)
_cell_length_b                   24.6367(12)
_cell_length_c                   24.7809(13)
_cell_measurement_temperature    173(2)
_cell_volume                     8046.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1752
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            73572
_diffrn_reflns_theta_full        23.01
_diffrn_reflns_theta_max         23.01
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1997
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.096(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1873
_refine_ls_number_reflns         42476
_refine_ls_number_restraints     2241
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0691
_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^)+(0.0723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                22145
_reflns_number_total             42476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800514f_si_001_2.cif
_cod_data_source_block           d1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4305518