A series of isoreticular chiral metal-organic frameworks as a tunable platform for asymmetric catalysis.
Ma, Liqing; Falkowski, Joseph M.; Abney, Carter; Lin, Wenbin; Nature chemistry 2 (2010) 838–846; doi:10.1038/nchem.738

data_1508087
_publ_section_title
;
 A series of isoreticular chiral metal-organic frameworks as a tunable
 platform for asymmetric catalysis.
;
_journal_issue                   10
_journal_name_full               'Nature chemistry'
_journal_page_first              838
_journal_page_last               846
_journal_paper_doi               10.1038/nchem.738
_journal_volume                  2
_journal_year                    2010
_chemical_formula_sum            'C36 H26 Cu2 O12'
_chemical_formula_weight         777.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           98
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4169(3)
_cell_length_b                   21.4169(3)
_cell_length_c                   57.6768(11)
_cell_measurement_temperature    223(2)
_cell_volume                     26455.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0962
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            40927
_diffrn_reflns_theta_full        50.41
_diffrn_reflns_theta_max         50.41
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.8131
_exptl_absorpt_correction_T_min  0.7378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0700P)^2^+4.2034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                4637
_reflns_number_total             6889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.738-s3.cif
_cod_data_source_block           CMOF-2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      I4122
_cod_database_code               1508087