Poly[aqua-μ~3~-<i>p</i>-aminobenzoato-κ^3^<i>N</i>:<i>O</i>:<i>O</i>'-μ~2~-<i>p</i>-aminobenzoato-κ^2^<i>O</i>:<i>O</i>'-<i>p</i>-aminobenzoato-κ^2^<i>O</i>,<i>O</i>'-gadolinium(III)]
Chen, Zi-Lu; Zhang, Yu-Zhen; Liang, Fu-Pei; Acta Crystallographica Section E 62 (2006) m1550–m1552; doi:10.1107/S1600536806021489

data_2209504
_publ_section_title
Poly[aqua-\m~3~-<i>p</i>-aminobenzoato-\k^3^<i>N</i>:<i>O</i>:<i>O</i>'-\m~2~-<i>p</i>-aminobenzoato-\k^2^<i>O</i>:<i>O</i>'-<i>p</i>-aminobenzoato-\k^2^<i>O</i>,<i>O</i>'-gadolinium(III)]
_journal_coeditor_code           GK2016
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1550
_journal_page_last               m1552
_journal_paper_doi               10.1107/S1600536806021489
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Gd (C7 H6 N O2)3 (H2 O)]'
_chemical_formula_moiety         'C21 H20 Gd N3 O7'
_chemical_formula_sum            'C21 H20 Gd N3 O7'
_chemical_formula_weight         583.65
_chemical_name_systematic
;
Poly[aqua-\m~3~-<i>p</i>-aminobenzoato-\k^3^N:O:O'-\m~2~-<i>p</i>-
aminobenzoato-\k^2^O:O'-<i>p</i>-aminobenzoato-\k^2^O,O'-gadolinium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.908(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7639(18)
_cell_length_b                   22.836(4)
_cell_length_c                   9.8496(18)
_cell_measurement_reflns_used    1516
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.77
_cell_volume                     2163.4(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART 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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13405
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.114
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.467
_refine_diff_density_min         -1.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4828
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+1.9268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                3994
_reflns_number_total             4828
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2016.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      'P 21/n'
_cod_database_code               2209504
_cod_database_fobs_code          2209504