Engineering the proton conductivity of metal‒organic hybrid materials by varying the coordination mode of the ligand
Liu, Bai-Ling; Zang, Hong-Ying; Tan, Hua-Qiao; Wang, Yong-Hui; Li, Yang-Guang; CrystEngComm 18 (2016) 3300–; doi:10.1039/C6CE00299D

data_7224780
_publ_section_title
;
 Engineering the proton conductivity of metal--organic hybrid materials by
 varying the coordination mode of the ligand
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3300
_journal_paper_doi               10.1039/C6CE00299D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C40 H38 Mo8 N8 O35'
_chemical_formula_sum            'C40 H38 Mo8 N8 O35'
_chemical_formula_weight         1958.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-10-23 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.94(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3598(15)
_cell_length_b                   14.818(3)
_cell_length_c                   26.434(5)
_cell_measurement_temperature    298(2)
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_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.061
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
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_refine_diff_density_max         1.674
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0623
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.7832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4588
_reflns_number_total             6310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00299d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7224779--7224780.cif.'
_cod_database_code               7224780
_shelx_estimated_absorpt_t_min   0.738
_shelx_estimated_absorpt_t_max   0.813
_shelxl_version_number           2014-3
_shelx_res_checksum              1897