Ionothermal synthesis of a photoelectroactive titanophosphite with a three-dimensional open-framework
Wu, Junbiao; Lou, Luqi; Liu, Hang; Su, Tan; Wang, Zhuopeng; Li, Jiyang; CrystEngComm 21 (2019) 5867–; doi:10.1039/C9CE01007F

data_7233619
_publ_section_title
;
 Ionothermal synthesis of a photoelectroactive titanophosphite with a
 three-dimensional open-framework
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5867
_journal_paper_doi               10.1039/C9CE01007F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'H2 O6 P2 Ti'
_chemical_formula_weight         207.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-31 deposited with the CCDC.    2019-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8518(3)
_cell_length_b                   8.1747(5)
_cell_length_c                   6.8142(4)
_cell_measurement_reflns_used    1155
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.1927
_cell_measurement_theta_min      3.9801
_cell_volume                     260.48(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1833
_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         28.216
_diffrn_reflns_theta_min         3.980
_exptl_absorpt_coefficient_mu    2.208
_exptl_absorpt_correction_T_max  0.6919
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.650
_exptl_crystal_description       Block
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.3526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                602
_reflns_number_total             643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01007f2.cif
_cod_data_source_block           TiHPO3
_cod_depositor_comments          'Adding full bibliography for 7233619.cif.'
_cod_database_code               7233619
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56939