From an organic ligand to a metal–organic coordination polymer, and to a metal–organic coordination polymer–cocrystal composite: a continuous promotion of the proton conductivity of crystalline materials
Liang, Xiaoqiang; Cao, Tingting; Wang, Li; Zheng, Changzheng; Zhao, Yamei; Zhang, Feng; Wen, Chen; Feng, Lei; Wan, Chengan; CrystEngComm 22 (2020) 1414–1424; doi:10.1039/C9CE01716J

data_7240022
_publ_section_title
;
 From an organic ligand to a metal--organic coordination polymer, and to a
 metal--organic coordination polymer--cocrystal composite: a continuous
 promotion of the proton conductivity of crystalline materials
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1414
_journal_page_last               1424
_journal_paper_doi               10.1039/C9CE01716J
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C9 H8 N4'
_chemical_formula_sum            'C9 H8 N4'
_chemical_formula_weight         172.19
_space_group_crystal_system      orthorhombic
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-23 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.467(7)
_cell_length_b                   7.524(8)
_cell_length_c                   16.983(18)
_cell_measurement_reflns_used    1882
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.96
_cell_volume                     826.4(15)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Brucker, 2008)'
_computing_data_reduction        'SANIT (Brucker, 2008) '
_computing_molecular_graphics    'SHELXTL(Brucker, 2008)'
_computing_publication_material  'SHELXTL(Brucker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL(Brucker, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ' phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5202
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.583
_diffrn_reflns_theta_min         2.961
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2008
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_preparation       'proton conduction'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.127
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.0(10)
_refine_ls_extinction_coef       0.053(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1701
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0678P)^2^+0.0603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.669
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                1482
_reflns_number_total             1701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01716j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7240022--7240024.cif.'
_cod_database_code               7240022
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.81
_shelx_estimated_absorpt_t_max   0.93
_shelx_res_checksum              28719