An organic chromophore -modified samarium-containing polyoxometalate: excitation-dependent color tunable behavior from the organic chromophores to the lanthanide ion.
Wu, Hechen; Yan, Bing; Liang, Rongchang; Singh, Vikram; Ma, Pengtao; Wang, Jingping; Niu, Jingyang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 388–394; doi:10.1039/c9dt03681d

data_7702276
_publ_section_title
;
 An organic chromophore -modified samarium-containing polyoxometalate:
 excitation-dependent color tunable behavior from the organic chromophores
 to the lanthanide ion.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              388
_journal_page_last               394
_journal_paper_doi               10.1039/c9dt03681d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C7 H5 K2 O47 P Sm W11, 3(C4 H12 N), 3(O)'
_chemical_formula_sum            'C19 H41 K2 N3 O50 P Sm W11'
_chemical_formula_weight         3393.42
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2018-03-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2019-07-13 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                83.0200(10)
_cell_angle_beta                 78.1820(10)
_cell_angle_gamma                75.1760(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9313(9)
_cell_length_b                   13.4857(9)
_cell_length_c                   20.2019(14)
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.43
_cell_volume                     3324.6(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2018 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_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       -19
_diffrn_reflns_number            17377
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.566
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.059
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1236 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.4472.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.390
_exptl_crystal_description       block
_exptl_crystal_F_000             3010
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.934
_refine_diff_density_min         -2.199
_refine_diff_density_rms         0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         11721
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0452P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8787
_reflns_number_total             11721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03681d2.cif
_cod_data_source_block           njy1_a
_cod_depositor_comments          'Adding full bibliography for 7702276.cif.'
_cod_database_code               7702276
_shelx_estimated_absorpt_t_max   0.108
_shelx_estimated_absorpt_t_min   0.060
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C8 = N1-C9 = N1-C10 = N1-C11
 1.5 with sigma of 0.01
 N2-C12 = N2-C13 = N2-C14 = N2-C15
 1.5 with sigma of 0.01
 N3-C16 = N3-C17 = N3-C18 = N3-C19
 1.5 with sigma of 0.01
 C8-C9 \\sim C8-C10 \\sim C8-C11 \\sim C9-C10 \\sim C9-C11 \\sim C10-C11
 with sigma of 0.02
 C12-C13 \\sim C12-C14 \\sim C12-C15 \\sim C13-C14 \\sim C13-C15 \\sim C14-C15
 with sigma of 0.02
 C16-C17 \\sim C16-C18 \\sim C16-C19 \\sim C17-C18 \\sim C17-C19 \\sim C18-C19
 with sigma of 0.02
3.a Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
;
_shelx_shelxl_version_number     2018/1
_olex2_submission_special_instructions 'No special instructions were received'