The influence of the enantiomeric ratio of an organic ligand on the structure and chirality of metal-organic frameworks
Ivan Burneo; Kyriakos C. Stylianou; Inhar Imaz; Daniel Maspoch; Chem.Commun. 50 (2014) 13829–; doi:10.1039/C4cc06190J

data_7115907
_publ_section_title
;
 The influence of the enantiomeric ratio of an organic ligand on the
 structure and chirality of metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              13829
_journal_paper_doi               10.1039/C4cc06190J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         '(C21 H15 Cu3 N3 O19), O7.5'
_chemical_formula_sum            'C21 H15 Cu3 N3 O26.5'
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_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 2ab 2c'
_space_group_name_H-M_alt        'P c n n'
_symmetry_space_group_name_Hall  '-P 2ab 2c'
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_cell_length_c                   21.050(3)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
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_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.475
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_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       prism
_exptl_crystal_F_000             3374
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.681
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0716
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+19.1879P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
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_reflns_number_gt                6540
_reflns_number_total             7428
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        7393.8
_cod_database_code               7115907
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