The proton conduction behavior of two 1D open-framework metal phosphates with similar crystal structures and different hydrogen bond networks
Zhang, Kai-ming; Ji, Min-fang; Zhou, Xue-Yi; Xuan, Fang; Duan, Bo-yuan; Yuan, Yuan; Liu, Guang-xiang; Duan, Hai-bao; Zhao, Hai-rong; RSC Advances 13 (2023) 12703–12711; doi:10.1039/D3RA01130E

data_7246793
_publ_section_title
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 The proton conduction behavior of two 1D open-framework metal phosphates
 with similar crystal structures and different hydrogen bond networks
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              12703
_journal_page_last               12711
_journal_paper_doi               10.1039/D3RA01130E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C H N O P Zn'
_chemical_formula_weight         139.37
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc5ct0b
_audit_creation_method           SHELXL
_audit_update_record
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2001-03-13 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   5.2220(12)
_cell_length_b                   12.756(4)
_cell_length_c                   15.674(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1044.1(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4365
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    6.067
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_F_000             670
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_obs          0.0221
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+0.9455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0572
_refine_ls_wR_factor_obs         0.0553
_reflns_number_observed          1459
_reflns_number_total             1491
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            d3ra01130e2.cif
_cod_data_source_block           datam_Compound_II
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+0.9455P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+0.9455P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
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_cod_database_code               7246793