Triaquaformatobis(4-formyl-2-methoxyphenolato)gadolinium(III)
Gao, Shan; Huo, Li-Hua; Zhang, Xian-Fa; Zhao, Hui; Acta Crystallographica Section E 60 (2004) m1738–m1740; doi:10.1107/S1600536804027205

data_2204511
_publ_section_title
;
 Triaquaformatobis(4-formyl-2-methoxyphenolato)gadolinium(III)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1738
_journal_page_last               m1740
_journal_paper_doi               10.1107/S1600536804027205
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Gd (C8 H7 O3)2 (C H O2) (H2 O)3]'
_chemical_formula_moiety         'C17 H21 Gd O11'
_chemical_formula_sum            'C17 H21 Gd O11'
_chemical_formula_weight         558.59
_chemical_name_systematic
;
Triaquaformatobis(4-formyl-2-methoxyphenolato)gadolinium(III)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   'difmap (O-H) and geom (C-H)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7843(16)
_cell_length_b                   21.977(4)
_cell_length_c                   11.129(2)
_cell_measurement_reflns_used    17301
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.32
_cell_volume                     1903.9(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0089
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17409
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2237
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.018
_refine_ls_R_factor_gt           0.017
_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^)+(0.0254P)^2^+2.2018P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.043
_refine_ls_wR_factor_ref         0.044
_reflns_number_gt                2159
_reflns_number_total             2237
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6118.cif
_cod_data_source_block           I
_cod_database_code               2204511
_cod_database_fobs_code          2204511