Sr~5~(V^IV^OF~5~)~3~F(H~2~O)~3~ refined from a non-merohedrally twinned crystal
Le Bail, Armel; Mercier, Anne-Marie; Dix, Ina; Acta Crystallographica Section E 65 (2009) i46–i47; doi:10.1107/S1600536809019126

data_2222177
_publ_section_title
;
 Sr~5~(V^IV^OF~5~)~3~F(H~2~O)~3~ refined from a non-merohedrally
 twinned crystal
;
_journal_coeditor_code           WM2236
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i46
_journal_page_last               i47
_journal_paper_doi               10.1107/S1600536809019126
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Sr5 (V O F5)3 F (H2 O)3'
_chemical_formula_structural     'Sr5 (V O F5)3 F (H2 O)3'
_chemical_formula_sum            'F16 H6 O6 Sr5 V3'
_chemical_formula_weight         996.97
_chemical_name_systematic
;
pentastrontium tris[pentafluoridooxidovanadate(IV)] fluoride trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.999(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.217(2)
_cell_length_b                   8.1775(15)
_cell_length_c                   19.887(4)
_cell_measurement_pressure       ambient
_cell_measurement_reflns_used    323
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.00
_cell_volume                     1753.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1999) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-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    0.0785
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6596
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    16.794
_exptl_absorpt_correction_T_max  0.5531
_exptl_absorpt_correction_T_min  0.0648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2003)'
_exptl_crystal_colour            'pale blue-green'
_exptl_crystal_density_diffrn    3.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                4299
_reflns_number_total             6596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2236.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_H-M      'P 21/n'
_cod_database_code               2222177
_cod_database_fobs_code          2222177