Ligand-Based Phase Control in Porous Molecular Assemblies.
Barreda, Omar; Bannwart, Gianluca; Yap, Glenn P. A.; Bloch, Eric D.; ACS applied materials & interfaces 10 (2018) 11420–11424; doi:10.1021/acsami.8b02015

data_4515379
_publ_section_title
;
 Ligand-Based Phase Control in Porous Molecular Assemblies.
;
_journal_issue                   14
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              11420
_journal_page_last               11424
_journal_paper_doi               10.1021/acsami.8b02015
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C20 H16 Cu2 O12'
_chemical_formula_weight         575.41
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
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_cell_angle_beta                 90.00(3)
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_diffrn_ambient_temperature      199(2)
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_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0793
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_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         2.904
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       needle
_exptl_crystal_F_000             870
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_exptl_crystal_size_min          0.088
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1362
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+1.4209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1271
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_reflns_number_gt                1029
_reflns_number_total             1362
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        2139.6(11)
_cod_database_code               4515379
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_exptl_absorpt_special_details   multi-scan
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