Monoclinic superstructure of SrMgF~4~ with perovskite-type slabs
Ishizawa, Nobuo; Suda, Katsumi; Etschmann, Barbara E.; Oya, Takashi; Kodama, Nobuhiro; Acta Crystallographica Section C 57 (2001) 784–786; doi:10.1107/S0108270101006667

data_2012071
_publ_section_title
;
 Monoclinic superstructure of SrMgF~4~ with perovskite-type slabs
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              784
_journal_page_last               786
_journal_paper_doi               10.1107/S0108270101006667
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     'Sr Mg F4'
_chemical_formula_sum            'F4 Mg Sr'
_chemical_formula_weight         187.92
_chemical_name_systematic        'strontium magnesium tetrafluoride'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                105.041(11)
_cell_formula_units_Z            12
_cell_length_a                   7.8249(8)
_cell_length_b                   7.4930(7)
_cell_length_c                   16.9248(17)
_cell_measurement_reflns_used    87446
_cell_measurement_temperature    298
_cell_measurement_theta_max      70
_cell_measurement_theta_min      -30
_cell_volume                     958.34(17)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 1999)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  'BONDLA and CIFIO in Xtal3.4'
_computing_structure_refinement  'CRYLSQ in Xtal3.4 (Hall et al., 1995)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .073
_diffrn_reflns_av_sigmaI/netI    .062
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58521
_diffrn_reflns_theta_max         45.29
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.993
_exptl_absorpt_correction_T_max  .257
_exptl_absorpt_correction_T_min  .020
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'RAPID AUTO (Rigaku, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         2.00
_refine_diff_density_min         -1.85
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .097(8)
_refine_ls_extinction_coef       235E1(6)
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_all   3.203
_refine_ls_goodness_of_fit_ref   3.144
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .039
_refine_ls_wR_factor_ref         .037
_reflns_number_gt                4369
_reflns_number_total             7537
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            br1328.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P 21'
_cod_original_formula_sum        'Sr Mg F4'
_cod_database_code               2012071