Synthesis and characterization of multinuclear manganese-containing tungstosilicates.
Al-Oweini, Rami; Bassil, Bassem S.; Friedl, Jochen; Kottisch, Veronika; Ibrahim, Masooma; Asano, Marie; Keita, Bineta; Novitchi, Ghenadie; Lan, Yanhua; Powell, Annie; Stimming, Ulrich; Kortz, Ulrich; Inorganic chemistry 53 (2014) 5663–5673; doi:10.1021/ic500425c

data_4338445
_publ_section_title
;
 Synthesis and characterization of multinuclear manganese-containing
 tungstosilicates.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5663
_journal_page_last               5673
_journal_paper_doi               10.1021/ic500425c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'H29 K3 Mn3 Na O50 Si W9'
_chemical_formula_weight         2817.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.286(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.1404(14)
_cell_length_b                   21.0962(12)
_cell_length_c                   23.9958(14)
_cell_measurement_reflns_used    9649
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.45
_cell_volume                     10323.1(11)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            377248
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    21.054
_exptl_absorpt_correction_T_max  0.2531
_exptl_absorpt_correction_T_min  0.1336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10016
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.449
_refine_diff_density_min         -2.697
_refine_diff_density_rms         0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         21048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                17728
_reflns_number_total             21048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500425c_si_004.cif
_cod_data_source_block           try
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338445--4338449.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4338445