#------------------------------------------------------------------------------
#$Date: 2017-09-12 06:34:32 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/62/4126209.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4126209
loop_
_publ_author_name
'Mon, Marta'
'Ferrando-Soria, Jesús'
'Verdaguer, Michel'
'Train, Cyrille'
'Paillard, Charles'
'Dkhil, Brahim'
'Versace, Carlo'
'Bruno, Rosaria'
'Armentano, Donatella'
'Pardo, Emilio'
_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
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   38.2768(18)
_cell_length_b                   38.2768(18)
_cell_length_c                   34.6107(16)
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2.29
_cell_volume                     43915(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.535
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_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
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            150143
_diffrn_reflns_point_group_measured_fraction_full 0.533
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.270
_diffrn_reflns_theta_min         0.851
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.596
_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
_exptl_crystal_F_000             14862
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.58
_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
_refine_ls_number_parameters     1565
_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/[σ²(Fo²)+(0.1662P)²+31.4824P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            ja7b03633_si_003.cif
_cod_data_source_block           2_SQ
_cod_depositor_comments          'Adding full bibliography for 4126209.cif.'
_cod_original_cell_volume        43915(5)
_cod_database_code               4126209
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
