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_4515382
_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            'C258 H192 Cu24 N12 O144'
_chemical_formula_weight         7289.18
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   27.4404(5)
_cell_length_b                   27.4404(5)
_cell_length_c                   119.124(3)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      56.84
_cell_measurement_theta_min      2.63
_cell_volume                     77680(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1112
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       129
_diffrn_reflns_limit_l_min       -129
_diffrn_reflns_number            169788
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        57.042
_diffrn_reflns_theta_max         57.042
_diffrn_reflns_theta_min         2.002
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_description       block
_exptl_crystal_F_000             22032
_exptl_crystal_size_max          0.473
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.304
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         11510
_refine_ls_number_restraints     1076
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.1115
_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^)+(0.1370P)^2^+1799.5339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2753
_refine_ls_wR_factor_ref         0.3430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7022
_reflns_number_total             11510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b02015_si_007.cif
_cod_data_source_block           eric038_sq
_cod_original_cell_volume        77680(4)
_cod_database_code               4515382
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.528
_shelx_estimated_absorpt_t_max   0.650
_shelx_res_checksum              3302
_shelx_hkl_checksum              1272
_shelx_fab_checksum              33245