An ingenious one-dimensional zirconium phosphonate with efficient strontium exchange capability and moderate proton conductivity.
Zhang, Jiarong; Chen, Lanhua; Gui, Daxiang; Zhang, Haowen; Zhang, Duo; Liu, Wei; Huang, Guolin; Diwu, Juan; Chai, Zhifang; Wang, Shuao; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5161–5165; doi:10.1039/C8DT00508G

data_7045783
_publ_section_title
;
 An ingenious one-dimensional zirconium phosphonate with efficient
 strontium exchange capability and moderate proton conductivity.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5161
_journal_page_last               5165
_journal_paper_doi               10.1039/C8DT00508G
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C6 N2 O12 P4 Zr'
_chemical_formula_sum            'C6 N2 O12 P4 Zr'
_chemical_formula_weight         507.18
_chemical_melting_point          ?
_chemical_name_common            ZrCPON
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-05 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                98.482(5)
_cell_angle_beta                 91.994(5)
_cell_angle_gamma                102.790(5)
_cell_formula_units_Z            1
_cell_length_a                   5.4161(5)
_cell_length_b                   8.4820(9)
_cell_length_c                   10.2407(10)
_cell_measurement_reflns_used    2101
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.685
_cell_measurement_theta_min      2.494
_cell_volume                     452.65(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6061
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.685
_diffrn_reflns_theta_min         2.494
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       schistose
_exptl_crystal_F_000             246
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0395
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1797
_reflns_number_total             2101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00508g2.cif
_cod_data_source_block           save
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045783.cif.
;
_cod_database_code               7045783
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              32405