Overcoming the crystallization and designability issues in the ultrastable zirconium phosphonate framework system
Tao Zheng; Zaixing Yang; Daxiang Gui; Zhiyong Liu; Xiangxiang Wang; Xing Dai; Shengtang Liu; Linjuan Zhang; Yang Gao; Lanhua Chen; Daopeng Sheng; Yanlong Wang; Juan Diwu; Jianqiang Wang; Ruhong Zhou; Zhifang Chai; Thomas E. Albrecht-Schmitt; Shuao Wanga; Nature Communications 8 (2017) 15369–; doi:10.1038/ncomms15369

data_1547690
_publ_section_title
;
 Overcoming the crystallization and designability issues in the
 ultrastable zirconium phosphonate framework system
;
_journal_name_full               'Nature Communications'
_journal_page_first              15369
_journal_paper_doi               10.1038/ncomms15369
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C68 H48 F18 O24 P8 Zr7'
_chemical_formula_sum            'C68 H48 F18 O24 P8 Zr7'
_chemical_formula_weight         2477.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 117.718(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9609(13)
_cell_length_b                   26.425(2)
_cell_length_c                   16.9629(13)
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.52
_cell_volume                     6730.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            156826
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        23.352
_diffrn_reflns_theta_max         23.352
_diffrn_reflns_theta_min         2.322
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.134
_refine_diff_density_max         2.562
_refine_diff_density_min         -2.991
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9705
_refine_ls_number_restraints     953
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.1085
_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^)+(0.1964P)^2^+80.7906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3076
_refine_ls_wR_factor_ref         0.3315
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7456
_reflns_number_total             9705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms15369-3.cif
_cod_data_source_block           SZ3
_cod_original_formula_sum        ' C68 H48 F18 O24 P8 Zr7 '
_cod_database_code               1547690
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.914