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_4515378
_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            'C268 H248 Cu24 N10 O144'
_chemical_formula_weight         7437.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                106.650(5)
_cell_angle_beta                 97.080(5)
_cell_angle_gamma                113.638(5)
_cell_formula_units_Z            1
_cell_length_a                   23.5934(15)
_cell_length_b                   23.6713(17)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      47.62
_cell_measurement_theta_min      2.49
_cell_volume                     11303.6(15)
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_Laue_measured_fraction_full 0.911
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        61.720
_diffrn_reflns_theta_max         61.720
_diffrn_reflns_theta_min         2.000
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       block
_exptl_crystal_F_000             3774
_exptl_crystal_size_max          0.306
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_exptl_crystal_size_min          0.199
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2008
_refine_ls_number_reflns         32154
_refine_ls_number_restraints     3535
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.1097
_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^)+(0.1611P)^2^+35.7206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3157
_refine_ls_wR_factor_ref         0.3433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18443
_reflns_number_total             32154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b02015_si_005.cif
_cod_data_source_block           eric023_sq
_cod_original_cell_volume        11303.6(14)
_cod_database_code               4515378
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_shelx_res_checksum              88621
_shelx_hkl_checksum              50905
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