Two hybrid polyoxometalates constructed from Preyssler P5W30 clusters and Schiff base exhibiting interesting third-order NLO properties
Shi, Jie; Xiong, Yao; Zhou, MengJie; Chen, Lu; Xu, Yan; RSC Advances 7 (2017) 55427–; doi:10.1039/C7RA12165B

data_7229671
_publ_section_title
;
 Two hybrid polyoxometalates constructed from Preyssler P5W30 clusters and
 Schiff base exhibiting interesting third-order NLO properties
;
_journal_issue                   87
_journal_name_full               'RSC Advances'
_journal_page_first              55427
_journal_paper_doi               10.1039/C7RA12165B
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C88 H204 Mn9 N56 Na6 O275 P10 W60'
_chemical_formula_weight         18420.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-14 deposited with the CCDC.
2017-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                80.663(3)
_cell_angle_beta                 79.162(3)
_cell_angle_gamma                74.784(3)
_cell_formula_units_Z            1
_cell_length_a                   18.523(4)
_cell_length_b                   19.013(4)
_cell_length_c                   28.923(6)
_cell_measurement_reflns_used    8798
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.22
_cell_volume                     9585(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.1241
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            68738
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         0.722
_exptl_absorpt_coefficient_mu    18.353
_exptl_absorpt_correction_T_max  0.217
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.191
_exptl_crystal_description       Block
_exptl_crystal_F_000             8205
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         3.533
_refine_diff_density_min         -3.321
_refine_diff_density_rms         0.618
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2301
_refine_ls_number_reflns         33477
_refine_ls_number_restraints     528
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22766
_reflns_number_total             33477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra12165b2.cif
_cod_data_source_block           a01_CCDC1
_cod_depositor_comments
;

2023-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         9210.08
_cod_original_formula_units_Z            2
_cod_original_cell_volume        9585(3)
_cod_original_formula_sum        'C44 H102 Mn4.50 N28 Na3 O137.50 P5 W30'
_cod_database_code               7229671
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.199
_shelx_estimated_absorpt_t_max   0.217
_shelx_res_checksum              66657