Crystallographic snapshots of host‒guest interactions in drugs@metal‒organic frameworks: towards mimicking molecular recognition processes
Mon, Marta; Bruno, Rosaria; Ferrando-Soria, Jesús; Bartella, Lucia; Di Donna, Leonardo; Talia, Marianna; Lappano, Rosamaria; Maggiolini, Marcello; Armentano, Donatella; Pardo, Emilio; Materials Horizons 5 (2018) 683–; doi:10.1039/C8MH00302E

data_1549263
_publ_section_title
;
 Crystallographic snapshots of host--guest interactions in
 drugs@metal--organic frameworks: towards mimicking molecular recognition
 processes
;
_journal_issue                   4
_journal_name_full               'Materials Horizons'
_journal_page_first              683
_journal_paper_doi               10.1039/C8MH00302E
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C48.4 H80.2 Ca Cu6 N11 O37.6'
_chemical_formula_weight         1839.15
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-02-14 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.9504(13)
_cell_length_b                   17.9504(13)
_cell_length_c                   12.5603(11)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.27
_cell_volume                     3504.9(5)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48081
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.731
_diffrn_reflns_theta_min         1.310
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       hexagonal-prisms
_exptl_crystal_F_000             1885
_exptl_crystal_recrystallization_method 'slow diffusion'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.669
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.373
_refine_ls_abs_structure_details
;
 Flack x determined using 1971 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.072(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.307
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.305
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1464P)^2^+13.7824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2052
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                4591
_reflns_number_total             5438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8mh00302e2.cif
_cod_data_source_block           ser17b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__diffrn_source' replaced with '_diffrn_source'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

 Adding full bibliography for 1549262--1549266.cif.
;
_cod_original_cell_volume        3504.9(6)
_cod_original_formula_sum        'C48.40 H80.20 Ca Cu6 N11 O37.60'
_cod_database_code               1549263
_shelxl_version_number           2013-4
_shelx_res_checksum              70818