Coherent fusion of water array and protonated amine in a metal-sulfate-based coordination polymer for proton conduction.
Manna, Biplab; Anothumakkool, Bihag; Desai, Aamod V.; Samanta, Partha; Kurungot, Sreekumar; Ghosh, Sujit K.; Inorganic chemistry 54 (2015) 5366–5371; doi:10.1021/acs.inorgchem.5b00416

data_4343029
_publ_section_title
;
 Coherent fusion of water array and protonated amine in a
 metal-sulfate-based coordination polymer for proton conduction.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5366
_journal_page_last               5371
_journal_paper_doi               10.1021/acs.inorgchem.5b00416
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C12 H30 In2 N24 O22 S4'
_chemical_formula_sum            'C12 H30 In2 N24 O22 S4'
_chemical_formula_weight         1220.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.144(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8141(17)
_cell_length_b                   13.092(2)
_cell_length_c                   27.175(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3847.4(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            58513
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         0.75
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.7917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rod shaped'
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.791
_refine_diff_density_min         -3.904
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9462
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1566P)^2^+51.5612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2504
_refine_ls_wR_factor_ref         0.2683
_reflns_number_gt                7509
_reflns_number_total             9462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00416_si_002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343029.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4343029