(<i>E</i>)-4-[4-(Dimethylamino)styryl]-1-methylpyridin-1-ium tetrakis[(<i>Z</i>)-4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olato]gadolinate(III) with an unknown amount of water as solvate
Wu, Da-Jun; Fang, Bin; IUCrData 1 (2016) x161727–; doi:10.1107/S2414314616017272

data_1544441
_publ_section_title
;
 (<i>E</i>)-4-[4-(Dimethylamino)styryl]-1-methylpyridin-1-ium
 tetrakis[(<i>Z</i>)-4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olato]gadolinate(III)
 with an unknown amount of water as solvate
;
_journal_coeditor_code           XU4016
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161727
_journal_paper_doi               10.1107/S2414314616017272
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '(C16 H19 N2) [Gd (C8 H4 F3 S)4]'
_chemical_formula_moiety         'C16 H19 N2 +, C32 H16 F12 Gd O8 S4 -'
_chemical_formula_sum            'C48 H35 F12 Gd N2 O8 S4'
_chemical_formula_weight         1281.27
_chemical_name_systematic
;(<i>E</i>)-4-[4-(Dimethylamino)styryl]-1-methylpyridin-1-ium
tetrakis[(<i>Z</i>)-4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olato]gadolinate(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.145(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.500(5)
_cell_length_b                   21.888(5)
_cell_length_c                   23.348(5)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.18
_cell_volume                     5265(3)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37288
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  0.7417
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         9781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+26.1086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                7812
_reflns_number_total             9781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu4016sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1544441.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1544441
_cod_database_fobs_code          1544441