Dicalcium Sodium Fluoride Silicate
Andaχ c, Ö.; Glasser, F. P.; Howie, R. A.; Acta Crystallographica Section C 53 (1997) 831–833; doi:10.1107/S0108270197000449

data_2006285
_publ_section_title
;
 Dicalcium Sodium Fluoride Silicate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              831
_journal_page_last               833
_journal_paper_doi               10.1107/S0108270197000449
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Ca2 Na F (Si O4)'
_chemical_formula_sum            'Ca2 F Na O4 Si'
_chemical_formula_weight         214.23
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.335(3)
_cell_length_b                   7.144(4)
_cell_length_c                   12.438(4)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      7.5
_cell_volume                     474.1(4)
_computing_cell_refinement       'Nicolet P3 Software'
_computing_data_collection       'Nicolet P3 Software'
_computing_data_reduction        'RDNIC (Howie, 1980)'
_computing_molecular_graphics    'STRUPLO82 (Fischer, 1982)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.004
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            859
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        '1.72 and 1.51'
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.63
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.81
_refine_ls_number_parameters     52
_refine_ls_number_reflns         574
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.007575F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .060
_reflns_number_observed          574
_reflns_number_total             697
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            br1103.cif
_cod_data_source_block           br1103a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.007575F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.007575F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Ca2 Na Si O4 F'
_cod_database_code               2006285