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_2021250
_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 [Mn Mo6 O24 (C15 H16 N1)2], C4 H10 O'
_chemical_formula_moiety
'3(C16 H36 N +), C30 H32 Mn Mo6 N2 O24 3-, C4 H10 O'
_chemical_formula_sum            'C82 H150 Mn Mo6 N5 O25'
_chemical_formula_weight         2236.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 127.639(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.431(4)
_cell_length_b                   13.1303(4)
_cell_length_c                   25.288(2)
_cell_measurement_reflns_used    5947
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      29.1309
_cell_measurement_theta_min      2.9480
_cell_volume                     9842(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
;
WinGX (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      151(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.1462
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31540
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.073
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.874
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9143
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0841P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.2039
_reflns_number_gt                5391
_reflns_number_total             9143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jr3019sup1.cif
_cod_data_source_block           3
_cod_database_code               2021250
_shelx_estimated_absorpt_t_min   0.76
_shelx_estimated_absorpt_t_max   1
_shelx_hkl_checksum              97212
_shelx_res_checksum              91154
_cod_database_fobs_code 2021250