Optical, Third Order Non-Linear Optical and Electrochemical Properties of Dipolar, Centrosymmetric and C2v Organoimido Polyoxometalate Derivatives
Al-Yasari, Ahmed; El Moll, Hani; Purdy, Ryan; Vincent, Kevin B.; Spence, Philip; Malval, Jean-Pierre; Fielden, John; Physical Chemistry Chemical Physics  (2021) –; doi:10.1039/D0CP06610A

data_7242790
_publ_section_title
;
 Optical, Third Order Non-Linear Optical and Electrochemical Properties of
 Dipolar, Centrosymmetric and C2v Organoimido Polyoxometalate Derivatives
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D0CP06610A
_journal_year                    2021
_chemical_formula_moiety
;
C6 H4 Mo12 N2 O36, 4(C16 H36 N), 2(C2 H3 N)
;
_chemical_formula_sum            'C74 H154 Mo12 N8 O36'
_chemical_formula_weight         2883.32
_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_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.208(5)
_cell_angle_beta                 84.833(4)
_cell_angle_gamma                85.902(3)
_cell_formula_units_Z            1
_cell_length_a                   11.5075(4)
_cell_length_b                   12.0506(6)
_cell_length_c                   19.3113(10)
_cell_measurement_reflns_used    5136
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.1391
_cell_measurement_theta_min      2.8678
_cell_volume                     2586.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140.1(8)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_unetI/netI     0.1914
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22138
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.1391
_diffrn_reflns_theta_min         2.8678
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_description       plate
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11733
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.2043
_refine_ls_R_factor_gt           0.0877
_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^)+(0.0406P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4619
_reflns_number_total             11733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp06610a2.cif
_cod_data_source_block           shelxl
_cod_database_code               7242790
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.930
_shelx_res_checksum              20394
_shelx_hkl_checksum              43890