A drastic change in the superhydrophilic crystal porosities of metallosupramolecular structures via a slight change in pH.
Surinwong, Sireenart; Yoshinari, Nobuto; Kojima, Tatsuhiro; Konno, Takumi; Chemical communications (Cambridge, England) 52 (2016) 12893–12896; doi:10.1039/c6cc06943f

data_7125122
_publ_section_title
;
 A drastic change in the superhydrophilic crystal porosities of
 metallosupramolecular structures via a slight change in pH.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12893
_journal_page_last               12896
_journal_paper_doi               10.1039/c6cc06943f
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'(Na2 H20 O10), (C4 O4 H8 Zn), 3(C30 H54 Au3 Co2 N6 O12 S6)'
_chemical_formula_sum            'C94 H168 Au9 Co6 N18 Na2 O50 S18 Zn'
_chemical_formula_weight         5165.16
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-08-23 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   44.24850(10)
_cell_length_b                   44.24850(10)
_cell_length_c                   28.44460(10)
_cell_measurement_reflns_used    604824
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.396
_cell_measurement_theta_min      1.385
_cell_volume                     48231.1(2)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            604824
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.396
_diffrn_reflns_theta_min         1.554
_exptl_absorpt_coefficient_mu    4.286
_exptl_absorpt_correction_T_max  0.3011
_exptl_absorpt_correction_T_min  0.2614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       'hexagonal block'
_exptl_crystal_F_000             14826
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_platon_squeeze_details
;
;
_refine_diff_density_max         1.137
_refine_diff_density_min         -4.013
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details
;
 Flack x determined using 17202 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0055(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         53395
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0627
_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^)+(0.1200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.800
_reflns_number_gt                42041
_reflns_number_total             53395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc06943f2.cif
_cod_data_source_block           '[2]'
_cod_original_cell_volume        48231.1(3)
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_database_code               7125122
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.650