Aqua[5,17-dihydroxy-11,23-dimethylbicyclo[18.3.1.1^9,13^]hexacosa-1(25),2,7,9,11,13(26),21,23-octaene-25,26-diolato]dinitrato-κ^2^<i>O,O</i>';κ<i>O</i>-gadolinium nitrate‒methanol‒water (1/0.5/1.75)
Hu, Xue-Lei; Li, Yi-Zhi; Luo, Qin-Hui; Mei, Guang-Quan; Wang, Zhi-Lin; Acta Crystallographica Section E 59 (2003) m491–m493; doi:10.1107/S1600536803013114

data_2202420
_publ_section_title
;Aqua[5,17-dihydroxy-11,23-dimethylbicyclo[18.3.1.1^9,13^]hexacosa-1(25),2,7,9,11,13(26),21,23-octaene-25,26-diolato]dinitrato-\k^2^<i>O,O</i>';\k<i>O</i>-gadolinium
 nitrate--methanol--water (1/0.5/1.75)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m491
_journal_page_last               m493
_journal_paper_doi               10.1107/S1600536803013114
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Gd (H2 O1) (N1 O3)2 (C24 H28 N4 O4)] (N1 O3), 0.5C1 H4 O1, 1.75H2 O1'
_chemical_formula_moiety
'C24 H30 Gd N6 O11 1+, N O3 1-, 0.5C H4 O, 1.75H2 O'
_chemical_formula_sum            'C24.5 H35.5 Gd N7 O16.25'
_chemical_formula_weight         845.35
_chemical_name_systematic
;
Aqua(5,17-dihydroxy-11,23-dimethylbicyclo[18.3.1.1^9,13^]hexacosa-
1(25),2,7,9,11,13(26),21,23-octaene-25,26-diolato)dinitrato-\k^2^O,O';\kO-
gadolinium nitrate--methanol--water (1/0.5/1.75)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.281(3)
_cell_length_b                   17.339(2)
_cell_length_c                   17.715(2)
_cell_measurement_reflns_used    966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      2.3
_cell_volume                     7248.1(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19353
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3404
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0432
_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^)+(0.065P)^2^+1.99P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                5746
_reflns_number_total             7082
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6259.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24.50 H35.50 Gd N7 O16.25'
_cod_database_code               2202420
_cod_database_fobs_code          2202420