(<i>N</i>-Phenyl-2-{2'-[(phenylethylcarbamoyl)methoxy]biphenyl-2-yloxy}-<i>N</i>-ethylacetamide-κ^4^<i>O</i>)(2,4,6-trinitrophenolato-κ<i>O</i>)bis(2,4,6-trinitrophenolato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III)
Yan-Ling Guo; Ya-Wen Wang; Wei Dou; Wei-Sheng Liu; Da-Qi Wang; Acta Crystallographica Section E 63 (2007) m1619–m1620; doi:10.1107/S160053680702137X

data_2213744
_publ_section_title
(<i>N</i>-Phenyl-2-{2'-[(phenylethylcarbamoyl)methoxy]biphenyl-2-yloxy}-<i>N</i>-ethylacetamide-\k^4^<i>O</i>)(2,4,6-trinitrophenolato-\k<i>O</i>)bis(2,4,6-trinitrophenolato-\k^2^<i>O</i>,<i>O</i>')gadolinium(III)
_journal_coeditor_code           DN2162
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1619
_journal_page_last               m1620
_journal_paper_doi               10.1107/S160053680702137X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Gd (C6 H2 N3 O7)3 (C32 H32 N2 O4)]'
_chemical_formula_moiety         'C50 H38 Gd N11 O25'
_chemical_formula_sum            'C50 H38 Gd N11 O25'
_chemical_formula_weight         1350.16
_chemical_name_systematic
; (<i>N</i>-Phenyl-2-{2'-[(phenylethylcarbamoyl)methoxy]biphenyl-2-yloxy}-
<i>N</i>-ethylacetamide-\k^4^<i>O</i>)(2,4,6-trinitrophenolato-\k<i>O</i>)
bis(2,4,6-trinitrophenolato-\k^2^<i>O</i>,<i>O</i>')gadolinium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.051(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.125(2)
_cell_length_b                   16.7778(18)
_cell_length_c                   16.6491(18)
_cell_measurement_reflns_used    8109
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.294
_cell_measurement_theta_min      2.206
_cell_volume                     5428.8(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28190
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.7006
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2716
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.579
_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     786
_refine_ls_number_reflns         9559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0225P)^2^+8.0112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                6585
_reflns_number_total             9559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2162.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_cell_volume        5428.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213744
_cod_database_fobs_code          2213744