Aquatris[1-(2,4-dioxo-2<i>H</i>-1-benzopyran-3-ylidene)ethan-1-olato]ethanolgadolinium(III) ethanol monosolvate
Gasque, Laura; Guzmán-Méndez, Óscar; Bernès, Sylvain; IUCrData 4 (2019) x190493–; doi:10.1107/S2414314619004930

data_1550914
_publ_section_title
;
 Aquatris[1-(2,4-dioxo-2<i>H</i>-1-benzopyran-3-ylidene)ethan-1-olato]ethanolgadolinium(III)
 ethanol monosolvate
;
_journal_coeditor_code           IM4004
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x190493
_journal_paper_doi               10.1107/S2414314619004930
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Gd (C11 H7 O4)3 (C2 H6 O) (H2 O)], C2 H6 O'
_chemical_formula_moiety         'C35 H29 Gd O14, C2 H6 O'
_chemical_formula_sum            'C37 H35 Gd O15'
_chemical_formula_weight         876.90
_chemical_name_systematic
'Aquatris[1-(2,4-dioxo-2<i>H</i>-1-benzopyran-3-ylidene)ethan-1-olato]ethanolgadolinium(III) ethanol monosolvate'
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 113.840(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5029(3)
_cell_length_b                   31.8022(9)
_cell_length_c                   10.8445(3)
_cell_measurement_reflns_used    36640
_cell_measurement_temperature    250.0(10)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.15
_cell_volume                     3628.63(18)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2018)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
publCif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      250.0(10)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45823
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         20.519
_diffrn_reflns_theta_min         2.152
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.039
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       plate
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     495
_refine_ls_number_reflns         7317
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                5494
_reflns_number_total             7317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            im4004sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3628.62(18)
_cod_database_code               1550914
_shelx_estimated_absorpt_t_min   0.628
_shelx_estimated_absorpt_t_max   0.941
_shelx_hkl_checksum              92053
_shelx_res_checksum              43303
_cod_database_fobs_code 1550914