The crystal packing, morphology and hydrophobicity of polyoxometalate-based amphiphilic materials
Wang, Yu; Lin, Xinjun; Huang, Bo; Chen, Weizhou; Xiao, Zicheng; Wu, Pingfan; CrystEngComm  (2020) –; doi:10.1039/D0CE00129E

data_7240130
_publ_section_title
;
 The crystal packing, morphology and hydrophobicity of
 polyoxometalate-based amphiphilic materials
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00129E
_journal_year                    2020
_chemical_formula_sum            'C74 H132 N6 O23 V6'
_chemical_formula_weight         1779.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-30 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.252(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.3920(12)
_cell_length_b                   10.9779(7)
_cell_length_c                   19.1098(11)
_cell_measurement_reflns_used    4760
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.614
_cell_measurement_theta_min      2.250
_cell_volume                     4329.7(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33793
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.101
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0972 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8018.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         9951
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.2423
_refine_ls_R_factor_gt           0.1347
_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^)+(0.0010P)^2^+38.8183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5094
_reflns_number_total             9951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00129e2.cif
_cod_data_source_block           16-1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240130
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              82527