Synthesis and single crystal structure refinement of the one-layer hydrate of sodium brittle mica
Kalo, Hussein; Milius, Wolfgang; Bräu, Michael; Breu, Josef; Journal of Solid State Chemistry 198 (2013) 57–64; doi:10.1016/j.jssc.2012.09.026

data_1562729
_publ_section_title
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 Synthesis and single crystal structure refinement of the one-layer
 hydrate of sodium brittle mica
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              57
_journal_page_last               64
_journal_paper_doi               10.1016/j.jssc.2012.09.026
_journal_volume                  198
_journal_year                    2013
_chemical_formula_sum            'Al1.65 F2 Mg3 Na1.65 O13 Si2.35'
_chemical_formula_weight         467.39
_chemical_name_common            'one-layer hydrate sodium brittle mica'
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3520(11)
_cell_length_b                   9.2700(19)
_cell_length_c                   12.145(2)
_cell_measurement_reflns_used    1365
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      3.39
_cell_volume                     596.2(2)
_computing_cell_refinement       'STOE CELL'
_computing_data_collection       'STOE IPDS 1'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       'phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            720
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    0.778
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             461
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.337
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   5(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         720
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                307
_reflns_number_total             720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-198-57.CIF
_cod_data_source_block           1WL-BM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_cell_volume        596.1(2)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1562729