Proton conductive watery channels constructed by Anderson polyanions and lanthanide coordination cations.
Miao, Jun; Liu, Yiwei; Tang, Qun; He, Danfeng; Yang, Guocheng; Shi, Zhan; Liu, Shuxia; Wu, Qingyin; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14749–14755; doi:10.1039/c4dt01715c

data_7031915
_publ_section_title
;
 Proton conductive watery channels constructed by Anderson polyanions and
 lanthanide coordination cations.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14749
_journal_page_last               14755
_journal_paper_doi               10.1039/c4dt01715c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C4 H45 Al Mo6 N2 O43 Sm'
_chemical_formula_weight         1562.39
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 106.485(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.101(13)
_cell_length_b                   10.690(4)
_cell_length_c                   11.876(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.44
_cell_volume                     4030(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2002)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9982
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    3.389
_exptl_absorpt_correction_T_max  0.513
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         4.844
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+277.2946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2139
_reflns_number_gt                2960
_reflns_number_total             3547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01715c2.cif
_cod_data_source_block           a-sm-1
_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/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031915.cif.
;
_cod_original_cell_volume        4029(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7031915