Aquadipicrato(tetraethylene glycol)gadolinium(III) picrate methanol hemisolvate
Kusrini, Eny; Saleh, Muhammad Idiris; Kia, Reza; Fun, Hoong-Kun; Acta Crystallographica Section E 64 (2008) m1179–m1180; doi:10.1107/S1600536808026147

data_2219377
_publ_section_title
;
 Aquadipicrato(tetraethylene glycol)gadolinium(III) picrate methanol
 hemisolvate
;
_journal_coeditor_code           IS2323
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1179
_journal_page_last               m1180
_journal_paper_doi               10.1107/S1600536808026147
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Gd (C6 H2 N3 O7)2 (C8 H18 O5) (H2 O)] (C6 H2 N3 O7), 0.5C H4 O'
_chemical_formula_moiety
'C20 H24 Gd N6 O20 +, C6 H2 N3 O7 -, 0.5(C H4 O)'
_chemical_formula_sum            'C26.5 H28 Gd N9 O27.5'
_chemical_formula_weight         1069.83
_chemical_name_common
;Aquadipicrato(tetraethylene glycol)gadolinium(III) picrate methanol
 hemisolvate
;
_chemical_name_systematic
;
aquabis(2,4,6-trinitrophenolato)(3,6,9-trioxaundecane-1,11-
diol)gadolinium(III) 2,4,6-trinitrophenolate methanol hemisolvate
;
_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                104.188(3)
_cell_angle_beta                 96.445(4)
_cell_angle_gamma                95.483(4)
_cell_formula_units_Z            4
_cell_length_a                   8.1816(6)
_cell_length_b                   18.6657(14)
_cell_length_c                   24.9646(18)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.50
_cell_measurement_theta_min      2.54
_cell_volume                     3642.7(5)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            125488
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         0.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  0.7362
_exptl_absorpt_correction_T_min  0.4318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.653
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         38087
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+1.2298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                30033
_reflns_number_total             38087
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2323.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2219377
_cod_database_fobs_code          2219377