An inorganic-organic hybrid Mn<sup>III</sup>{Mn}<sub>2</sub> cluster consisting of rare Lindqvist-like Mn<sub>6</sub> subunits with high proton conductivity.
Liu, Shuai; Deng, Youmei; Xu, Feng; Chemical communications (Cambridge, England) 56 (2020) 6066–6069; doi:10.1039/d0cc01827a

data_7126429
_publ_section_title
;
 An inorganic-organic hybrid Mn<sup>III</sup>{Mn}<sub>2</sub> cluster
 consisting of rare Lindqvist-like Mn<sub>6</sub> subunits with high
 proton conductivity.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6066
_journal_page_last               6069
_journal_paper_doi               10.1039/d0cc01827a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C19.99 H28.37 K1.15 Mn3.25 Na O15.73'
_chemical_formula_weight         766.76
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2020-01-06 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.34
_cell_volume                     14369(2)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_number            152177
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   ' fine-focus sealed tube'
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_exptl_crystal_colour            'dark brown'
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             6211
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
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_exptl_transmission_factor_min   0.768
_refine_diff_density_max         1.748
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1496P)^2^+72.7901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2330
_refine_ls_wR_factor_ref         0.2519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13682
_reflns_number_total             17838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01827a2.cif
_cod_data_source_block           001_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126429.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7126429
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.857
_shelx_res_checksum              7558
_shelx_fab_checksum              18155