Homochiral 3D open frameworks assembled from 1- and 2-D coordination polymers
Cui, Yong; Ngo, Helen L.; White, Peter S.; Lin, Wenbin; Chemical Communications (Cambridge, United Kingdom)  (2003) 994–995; doi:10.1039/b211916a

data_7113793
_publ_section_title
;
 Homochiral 3D open frameworks assembled from 1- and 2-D coordination
 polymers
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   8
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              994
_journal_page_last               995
_journal_paper_doi               10.1039/b211916a
_journal_year                    2003
_chemical_formula_sum            'C46 H44 Cu2 O20'
_chemical_formula_weight         1043.89
_space_group_IT_number           23
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 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            2
_cell_length_a                   10.92(3)
_cell_length_b                   14.03(4)
_cell_length_c                   19.96(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3058(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4350
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.756
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.358
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1748
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.357
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.1194
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+53.5235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.2899
_reflns_number_gt                1256
_reflns_number_total             1748
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104064
_cod_data_source_file            b211916a.txt
_cod_data_source_block           Compound_1
_cod_original_cell_volume        3060(16)
_cod_database_code               7113793