High proton conductivity in a nickel(ii) complex and its hybrid membrane.
Yang, Shuai-Liang; Yuan, Yue-Ying; Ren, Fei; Zhang, Chen-Xi; Wang, Qing-Lun; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2190–2196; doi:10.1039/c8dt04171g

data_7048610
_publ_section_title
;
 High proton conductivity in a nickel(ii) complex and its hybrid membrane.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2190
_journal_page_last               2196
_journal_paper_doi               10.1039/c8dt04171g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C39 H38 N6 Ni O14 S'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-11-26 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.525(4)
_cell_angle_gamma                90
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_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4024.0(9)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0270
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_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_number            40137
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_min         3.051
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.40
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0379
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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^)+(0.0357P)^2^+2.1884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7874
_reflns_number_total             9100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04171g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

 Adding full bibliography for 7048610.cif.
;
_cod_original_cell_volume        4024.1(9)
_cod_database_code               7048610
_shelxl_version_number           2014-3
_shelx_res_checksum              68623