A new one-dimensional strontium vanadium tellurite, Sr~7~V~4~Te~12~O~41~
Kim, Sun Woo; Emge, Thomas J.; Greenblatt, Martha; Acta Crystallographica Section C 72 (2016) –; doi:10.1107/S2053229616011475

data_2020555
_publ_section_title
;
 A new one-dimensional strontium vanadium tellurite, Sr~7~V~4~Te~12~O~41~
;
_journal_coeditor_code           OV3079
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229616011475
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Sr7 V4 Te12 O41'
_chemical_formula_moiety         'O41 Sr7 Te12 V4'
_chemical_formula_sum            'O41 Sr7 Te12 V4'
_chemical_formula_weight         3004.30
_chemical_name_common
;
Strontium vanadium tellurite
;
_chemical_name_systematic
;
Heptastrontium tetravanadium dodecatelluride hentetracontaoxide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.7621(12)
_cell_angle_beta                 91.9467(12)
_cell_angle_gamma                100.1115(12)
_cell_formula_units_Z            1
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_cell_length_b                   9.9314(6)
_cell_length_c                   14.4116(9)
_cell_measurement_reflns_used    4967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.38
_cell_volume                     1002.69(11)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12141
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.125
_diffrn_reflns_theta_min         1.425
_exptl_absorpt_coefficient_mu    18.795
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_correction_T_min  0.1016
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.975
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1310
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.535
_refine_diff_density_min         -2.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+1.8895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                4972
_reflns_number_total             5374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3079sup1.cif
_cod_data_source_block           I
_cod_database_code               2020555
_shelx_estimated_absorpt_t_min   0.071
_shelx_estimated_absorpt_t_max   0.453
_shelx_hkl_checksum              97222
_shelx_res_checksum              74709
_cod_database_fobs_code 2020555