YCrWO6: Polar and Magnetic Oxide with CaTa2O6-Related Structure
Kim, Sun Woo; Emge, Thomas J.; Deng, Zheng; Uppuluri, Ritesh; Collins, Liam; Lapidus, Saul H.; Segre, Carlo U.; Croft, Mark; Jin, Changqing; Gopalan, Venkatraman; Kalinin, Sergei V.; Greenblatt, Martha; Chemistry of Materials 30 (2018) 1045–; doi:10.1021/acs.chemmater.7b04941

data_4002888
_publ_section_title
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 YCrWO6: Polar and Magnetic Oxide with CaTa2O6-Related Structure
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1045
_journal_paper_doi               10.1021/acs.chemmater.7b04941
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'Cr O6 W Y'
_chemical_formula_weight         420.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8675(8)
_cell_length_b                   5.1633(4)
_cell_length_c                   7.3072(5)
_cell_measurement_reflns_used    4162
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.60
_cell_measurement_theta_min      2.79
_cell_volume                     410.02(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5424
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.603
_diffrn_reflns_theta_min         3.750
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    44.559
_exptl_absorpt_correction_T_max  .66013
_exptl_absorpt_correction_T_min  .01837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.816
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.634
_refine_diff_density_min         -2.216
_refine_diff_density_rms         0.284
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.43(2)
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1483
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+1.3257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0420
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1433
_reflns_number_total             1483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b04941_si_002.cif
_cod_data_source_block           ycrwo6_Pna21
_cod_depositor_comments          'Adding full bibliography for 4002888.cif.'
_cod_database_code               4002888
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.062
_shelx_estimated_absorpt_t_max   0.469
_exptl_absorpt_special_details
; 
 Crystal faces: 
  
     H       K       L      d(mm) 
  
   1.000   0.000   0.000   0.07200 
  -1.000   0.000   0.000   0.07200 
   0.000   1.000   0.000   0.07500 
   0.000  -1.000   0.000   0.07500 
   0.000   0.000   1.000   0.00400 
   0.000   0.000  -1.000   0.00400 
  
   6 Faces  +   8 Corners  =  12 Edges  +  2 
  
 Cycle  1     Mu   0.000 mm-1     Rint  0.25478 
 Cycle  2     Mu   5.000 mm-1     Rint  0.22744 
 Cycle  3     Mu  13.090 mm-1     Rint  0.18470 
 Cycle  4     Mu  26.180 mm-1     Rint  0.12410 
 Cycle  5     Mu  47.361 mm-1     Rint  0.06709 
 Cycle  6     Mu  81.631 mm-1     Rint  0.12040 
 Cycle  7     Mu  54.341 mm-1     Rint  0.06643 
 Cycle  8     Mu  51.637 mm-1     Rint  0.06526 
 Cycle  9     Mu  51.236 mm-1     Rint  0.06523 
 Cycle 10     Mu  51.169 mm-1     Rint  0.06523 
 Cycle 11     Mu  51.280 mm-1     Rint  0.06523 
 Cycle 12     Mu  51.281 mm-1     Rint  0.06523 
 Cycle 13     Mu  51.384 mm-1     Rint  0.06523 
 All Rint values calculated using    4994 selected reflections only 
 Rint 0.2548 for mu = 0 and 0.0652 for mu =  51.319 mm-1 
 All Rint values calculated using    4994 selected reflections only 
 Minimum and maximum transmission coefficients = 0.01837 and 0.66013 
 Minimum and maximum t-bar = 0.0081 and 0.0386 mm 
;
_shelx_res_checksum              93060
_shelx_hkl_checksum              61490