Water stable triazolyl phosphonate MOFs: steep water uptake and facile regeneration.
Begum, S.; Horike, S.; Kitagawa, S.; Krautscheid, H.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18727–18730; doi:10.1039/c5dt02651b

data_7036757
_publ_section_title
;
 Water stable triazolyl phosphonate MOFs: steep water uptake and facile
 regeneration.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18727
_journal_page_last               18730
_journal_paper_doi               10.1039/c5dt02651b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'Co4 3(C8 H6 N3 P O3), O H, 15(H2 O), 0.5(S O4)'
_chemical_formula_sum            'C24 H49 Co4 N9 O27 P3 S0.5'
_chemical_formula_weight         1240.38
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-07 deposited with the CCDC.
2015-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   20.5940(16)
_cell_length_b                   20.5940(16)
_cell_length_c                   6.5304(4)
_cell_measurement_reflns_used    4345
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.0
_cell_volume                     2398.6(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'DIAMOND 3.2e'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS  2T'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5525
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         1.145
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1266
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.638
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1465
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0913P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1176
_reflns_number_total             1465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02651b2.cif
_cod_data_source_block           ip2-2085
_cod_depositor_comments          'Adding full bibliography for 7036757.cif.'
_cod_original_cell_volume        2398.6(4)
_cod_original_formula_sum        'C24 H49 Co4 N9 O27 P3 S0.50'
_cod_database_code               7036757
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              83267
_shelx_fab_checksum              20469
_platon_squeeze_void_probe_radius 1.20