Postsynthetic Approach for the Rational Design of Chiral Ferroelectric Metal-Organic Frameworks.
Mon, Marta; Ferrando-Soria, Jesús; Verdaguer, Michel; Train, Cyrille; Paillard, Charles; Dkhil, Brahim; Versace, Carlo; Bruno, Rosaria; Armentano, Donatella; Pardo, Emilio; Journal of the American Chemical Society 139 (2017) 8098–8101; doi:10.1021/jacs.7b03633

data_4126209
_publ_section_title
;
 Postsynthetic Approach for the Rational Design of Chiral Ferroelectric
 Metal-Organic Frameworks.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8098
_journal_page_last               8101
_journal_paper_doi               10.1021/jacs.7b03633
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C180 H566 Cu24 N84 O253'
_chemical_formula_weight         9482.09
_chemical_name_systematic
;
 ?
;
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_cell_length_c                   34.6107(16)
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.535
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_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -37
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_diffrn_reflns_limit_k_min       -36
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_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            150143
_diffrn_reflns_point_group_measured_fraction_full 0.533
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_diffrn_reflns_theta_max         20.270
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_description       quasi-cubic
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Flack x determined using 7626 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.048(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         18837
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1662P)^2^+31.4824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2095
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.531
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                16585
_reflns_number_total             18837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b03633_si_003.cif
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_cod_depositor_comments          'Adding full bibliography for 4126209.cif.'
_cod_original_cell_volume        43915(5)
_cod_database_code               4126209
_shelxl_version_number           2013-4
_shelx_res_checksum              34496
_shelx_hkl_checksum              73903