Tetraaquabis(2,6-dihydroxybenzoato-κ<i>O</i>^1^)(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)gadolinium(III) dihydrate
Wang, Juangang; Zhang, Jun; Chen, Tiedan; Acta Crystallographica Section E 67 (2011) m698–; doi:10.1107/S1600536811016163

data_2230266
_publ_section_title
;
 Tetraaquabis(2,6-dihydroxybenzoato-\k<i>O</i>^1^)(2,6-dihydroxybenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)gadolinium(III)
 dihydrate
;
_journal_coeditor_code           CV5069
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m698
_journal_paper_doi               10.1107/S1600536811016163
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Gd (C7 H5 O4)3 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C21 H23 Gd O16, 2(H2 O)'
_chemical_formula_sum            'C21 H27 Gd O18'
_chemical_formula_weight         724.68
_chemical_melting_point          476
_chemical_name_systematic
;
Tetraaquabis(2,6-dihydroxybenzoato-\k<i>O</i>^1^)(2,6-dihydroxybenzoato-
\k^2^<i>O</i>^1^,<i>O</i>^1'^)gadolinium(III) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.2700(10)
_cell_angle_beta                 73.0660(10)
_cell_angle_gamma                68.1780(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7666(4)
_cell_length_b                   11.3289(4)
_cell_length_c                   12.4741(4)
_cell_measurement_temperature    294(2)
_cell_volume                     1350.65(8)
_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) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6854
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_T_max  0.6579
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.606
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.6501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                4301
_reflns_number_total             4691
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5069.cif
_cod_data_source_block           I
_cod_database_code               2230266
_cod_database_fobs_code          2230266