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_1547688
_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
' 0.37(C25 H16 F6 O12 P4 Zr3), 0.315(C50 H32 F12 O24 P8 Zr5), O'
_chemical_formula_sum            'C25 H16 F6 O13 P4 Zr2.69'
_chemical_formula_weight         1007.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.9163(17)
_cell_length_b                   13.5859(10)
_cell_length_c                   26.106(2)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.33
_cell_volume                     8482.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(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_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8338
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             3931.2
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         8293
_refine_ls_number_restraints     2542
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1729P)^2^+19.8067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2697
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5394
_reflns_number_total             8338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms15369-1.cif
_cod_data_source_block           SZ-1
_cod_database_code               1547688
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.983