Salt-Inclusion Synthesis of Ba2MnSi2O7Cl. A Fresnoite-Type Polar Framework Containing the Acentric [Si2O7]6- Polyanion in the Anti-ReO3 Type [(Ba2Mn)Cl]6+ Cage
Xunhua Mo; Shiou-Jyh Hwu; Inorganic Chemistry 42 (2003) 3978–3980; doi:10.1021/ic0342245

data_4313848
_publ_section_title
;
 Salt-Inclusion Synthesis of Ba2MnSi2O7Cl. A Fresnoite-Type Polar
 Framework Containing the Acentric [Si2O7]6- Polyanion in the Anti-ReO3
 Type [(Ba2Mn)Cl]6+ Cage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3978
_journal_page_last               3980
_journal_paper_doi               10.1021/ic0342245
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Ba2 Cl Mn O7 Si2'
_chemical_formula_weight         533.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           100
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4939(12)
_cell_length_b                   8.4939(12)
_cell_length_c                   5.4029(11)
_cell_measurement_temperature    300(2)
_cell_volume                     389.80(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3974
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    12.235
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       0.0090(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         565
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0164
_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^)+(0.0276P)^2^+0.0679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0406
_reflns_number_gt                535
_reflns_number_total             565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0342245si20030506_040324.cif
_cod_data_source_block           cd0832
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313848