Bis[3-dimethylamino-1-(pyridin-2-yl)prop-2-en-1-one-κ^2^<i>N</i>^1^,<i>O</i>]tris(nitrato-κ^2^<i>O</i>,<i>O</i>)gadolinium(III) ethanol disolvate
Liu, Xia; Hu, Dahua; Acta Crystallographica Section E 67 (2011) m1876–; doi:10.1107/S1600536811050458

data_2232571
_publ_section_title
;
 Bis[3-dimethylamino-1-(pyridin-2-yl)prop-2-en-1-one-\k^2^<i>N</i>^1^,<i>O</i>]tris(nitrato-\k^2^<i>O</i>,<i>O</i>)gadolinium(III)
 ethanol disolvate
;
_journal_coeditor_code           BR2183
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1876
_journal_paper_doi               10.1107/S1600536811050458
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Gd (N O3)3 (C10 H12 N2 O)2] , 2C2 H6 O'
_chemical_formula_moiety         'C20 H24 Gd N7 O11, 2 (C2 H6 O)'
_chemical_formula_sum            'C24 H36 Gd N7 O13'
_chemical_formula_weight         787.85
_chemical_name_systematic
;
Bis[3-dimethylamino-1-(pyridin-2-yl)prop-2-en-1-one-
\k^2^<i>N</i>^1^,<i>O</i>]tris(nitrato-\k^2^<i>O</i>,<i>O</i>)gadolinium(III)
ethanol disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 121.020(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.322(2)
_cell_length_b                   10.9876(11)
_cell_length_c                   16.3844(16)
_cell_measurement_reflns_used    1903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.16
_cell_volume                     3289.5(6)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8248
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_T_max  0.7052
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                2563
_reflns_number_total             3005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2183.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232571
_cod_database_fobs_code          2232571