Synthesis, structural characterization and fluorescence enhancement of chromophore-modified polyoxometalates
Fura, Gizaw D.; Long, Yong; Yan, Jun; Chen, Wei; Lin, Chang-Gen; Song, Yu-Fei; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618009361

data_2021248
_publ_section_title
;
 Synthesis, structural characterization and fluorescence enhancement of
 chromophore-modified polyoxometalates
;
_journal_coeditor_code           JR3019
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618009361
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'(C16 H36 N)3 [Mo6 Mn O24 (C19 H18 N1)2], C2 H3 N'
_chemical_formula_moiety
'3(C16 H36 N +), Mo6 Mn O24 C38 H34 N2 3-, C2 H3 N'
_chemical_formula_sum            'C88 H147 Mn Mo6 N6 O24'
_chemical_formula_weight         2303.69
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.3210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2871(2)
_cell_length_b                   25.6540(3)
_cell_length_c                   24.9018(4)
_cell_measurement_reflns_used    23888
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      29.1251
_cell_measurement_theta_min      2.8839
_cell_volume                     9765.7(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      149(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63584
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.890
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       Block
_exptl_crystal_F_000             4744
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.884
_refine_diff_density_min         -0.815
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.616
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         18150
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.617
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0001P)^2^+272.2739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                15046
_reflns_number_total             18150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jr3019sup1.cif
_cod_data_source_block           1
_cod_database_code               2021248
_shelx_estimated_absorpt_t_min   0.98392
_shelx_estimated_absorpt_t_max   1.000
_shelx_hkl_checksum              86809
_shelx_res_checksum              93855