Ca2NaSiO4F: a new monoclinic polymorph
Krüger, Hannes; Kahlenberg, Volker; Zeitschrift für Kristallographie - Crystalline Materials 223 (2008) 382–388; doi:10.1524/zkri.2008.0038

data_8103063
_publ_contact_author_address
;Institut f\"ur Mineralogie und Petrographie
Universit\"at Innsbruck
Innrain 52
A-6020 Innsbruck
Austria
;
_publ_contact_author_email       Hannes.Krueger@uibk.ac.at
_publ_contact_author_fax         43(512)5072926
_publ_contact_author_name        'Kr\"uger, Hannes'
_publ_contact_author_phone       43(512)5075502
_publ_section_title
;
 Ca2NaSiO4F: a new monoclinic polymorph
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - Crystalline Materials'
_journal_page_first              382
_journal_page_last               388
_journal_paper_doi               10.1524/zkri.2008.0038
_journal_volume                  223
_journal_year                    2008
_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'
_audit_contact_author_address
;
  Institut f\"ur Mineralogie und Petrographie
  Universit\"at Innsbruck
  Innrain 52
  A-6020 Innsbruck
  Austria
;
_audit_contact_author_email      Hannes.Krueger@uibk.ac.at
_audit_contact_author_fax        43(512)5072926
_audit_contact_author_name       'Kr\"uger, Hannes'
_audit_contact_author_phone      43(512)5075502
_audit_creation_date             2007-09-11
_audit_creation_method
;
  Jana2000 Version : 10/08/2007
  STOE X-RED
  enCIFer 1.2
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3388(4)
_cell_length_b                   7.1542(7)
_cell_length_c                   12.4116(11)
_cell_measurement_reflns_used    3917
_cell_measurement_temperature    298
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     474.06(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measurement_details      ' 180 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0042
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4644
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         1.64
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.67
_exptl_absorpt_correction_T_max  0.7576
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.991
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       3384(**)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.51
_refine_ls_goodness_of_fit_ref   2.47
_refine_ls_number_parameters     51
_refine_ls_number_reflns         677
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0320
_refine_ls_wR_factor_ref         0.0329
_reflns_d_resolution_high        0.728
_reflns_d_resolution_low         12.412
_reflns_number_gt                620
_reflns_number_total             677
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            Ca2NaSiO4F_orthorhombic.cif
_cod_data_source_block           Ca2NaSiO4F_orthorhombic
_cod_original_cell_volume        474.05(7)
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yb;-2zac'
_cod_original_formula_sum        'Ca2 Na F Si O4'
_cod_database_code               8103063