Multiple-decked Gd(iii) complexes induced by hydrogen bonds depending on anions
Youm, Kyoung-Tae; Woo, Hyun Kyung; Ko, Jaejung; Jun, Moo-Jin; CrystEngComm 9 (2007) 30–; doi:10.1039/b614511f

data_7202545
_publ_section_title
;
 Multiple-decked Gd(iii) complexes induced by hydrogen bonds depending
 on anions
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              30
_journal_paper_doi               10.1039/b614511f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C29 H33 Gd N24 O14'
_chemical_formula_weight         1101.04
_chemical_name_common
;
((GD(iii)(btp)(NO3)2(H2O)4)2btp H2O MeOH NO3) (btp=2,6-bis(N1-
1,2,4-triazolyl)pyridine)
;
_chemical_name_systematic
;
?
;
_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                61.427(2)
_cell_angle_beta                 80.926(3)
_cell_angle_gamma                72.591(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3789(18)
_cell_length_b                   15.428(3)
_cell_length_c                   16.034(3)
_cell_measurement_temperature    233(2)
_cell_volume                     2151.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART Area Detector'
_diffrn_measurement_method       '\w-rotation with narrow frames (0.3 \%)'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19231
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_T_max  0.6854
_exptl_absorpt_correction_T_min  0.5267
_exptl_absorpt_correction_type   'pseudoazimuthal scan(SADABS)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         10017
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0371P)^2^+1.4871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                8614
_reflns_number_total             10017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614511f.txt
_cod_data_source_block           1-GdNO3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2151.1(6)
_cod_database_code               7202545