Synergistic effect of 2[V2P2O14]∞ layers and hydrogen bonds inducing large birefringence in M(VO)2(PO4)2·4H2O (M = Ca, Sr, Ba) system
Wang, Xinmei; Qi, Lu; Wu, Lei; Zhang, Ruixin; Abudoureheman, Maierhaba; Lv, Jiarong; Wang, Peng; Dong, Xiaoyu; Jing, Qun; Chen, Zhaohui; CrystEngComm  (2022) –; doi:10.1039/D2CE00728B

data_7245328
_publ_section_title
;
 Synergistic effect of 2[V2P2O14]\\infty layers and hydrogen bonds
 inducing large birefringence in M(VO)2(PO4)2&#x00B7;4H2O (M = Ca, Sr, Ba)
 system
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00728B
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'H8 O14 P2 Sr V2'
_chemical_formula_sum            'H8 O14 P2 Sr V2'
_chemical_formula_weight         483.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.406(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0039(3)
_cell_length_b                   8.9895(3)
_cell_length_c                   12.7798(5)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    297
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1017.39(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4090
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.721
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.514
_diffrn_reflns_theta_min         3.229
_exptl_absorpt_coefficient_mu    7.423
_exptl_absorpt_correction_T_max  0.5877
_exptl_absorpt_correction_T_min  0.3124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.456(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2053
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0328P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_full    0.751
_reflns_Friedel_fraction_max     0.573
_reflns_number_gt                2007
_reflns_number_total             2053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00728b2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7245328
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.496
_shelx_estimated_absorpt_t_min   0.402
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.544(11)
 0.456(11)
2. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 Sr1-H11A \\sim Sr1-H11B
 with sigma of 0.02
 Sr1-H12A \\sim Sr1-H12B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O8) \\sim
Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
5.a Riding coordinates:
 O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B), O14(H14A,H14B)
;
_shelx_res_checksum              40271
_shelx_hkl_checksum              94252
_olex2_submission_special_instructions 'No special instructions were received'