A nanoscale polymolybdate built by two hexavacant Keggin-type fragments via a novel {Ca6P6O38} cluster with β-sheet conformation modulation ability
Hua, Jiai; Wei, Xueman; Bian, Yujian; Ma, Xiang; Hao, Li; Sun, Jierui; Fan, Jingjing; Niu, Yulan; Wang, Yanqing; CrystEngComm  (2022) –; doi:10.1039/D2CE00215A

data_7244777
_publ_section_title
;
 A nanoscale polymolybdate built by two hexavacant Keggin-type fragments
 via a novel {Ca6P6O38} cluster with \b-sheet conformation modulation
 ability
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00215A
_journal_year                    2022
_chemical_formula_moiety         'Ca3 K5 Mo6 Na O48 P4, O'
_chemical_formula_sum            'Ca3 K5 Mo6 Na O49 P4'
_chemical_formula_weight         1822.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-11 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                113.259(2)
_cell_angle_beta                 91.930(2)
_cell_angle_gamma                115.2250(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8983(13)
_cell_length_b                   13.4856(14)
_cell_length_c                   16.2197(17)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     2274.5(4)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0151
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11365
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.875
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  0.5622
_exptl_absorpt_correction_T_min  0.4681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         3.089
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0437P)^2^+13.0532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7136
_reflns_number_total             7980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00215a2.cif
_cod_data_source_block           njy1
_cod_database_code               7244777
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.566
_shelx_estimated_absorpt_t_min   0.472
_diffrn_source_source            'Incoatc Ius 3.0 '
_olex2_refinement_description
;
;
_shelx_res_checksum              20918
_olex2_submission_special_instructions 'No special instructions were received'