Poly[[μ~3~-3-(3-pyridyl)acrylato-κ^3^<i>N</i>:<i>O</i>:<i>O</i>'][μ~2~-3-(3-pyridyl)acrylato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>][μ~2~-3-(3-pyridyl)acrylato-κ^2^<i>O</i>:<i>O</i>')]gadolinium(III)]
Qiu, Zhi-Hui; Liang, Fu-Pei; Ruan, Qing-Feng; Chen, Zi-Lu; Acta Crystallographica Section E 64 (2008) m766–m767; doi:10.1107/S1600536808012270

data_2218464
_publ_section_title
Poly[[\m~3~-3-(3-pyridyl)acrylato-\k^3^<i>N</i>:<i>O</i>:<i>O</i>'][\m~2~-3-(3-pyridyl)acrylato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>][\m~2~-3-(3-pyridyl)acrylato-\k^2^<i>O</i>:<i>O</i>')]gadolinium(III)]
_journal_coeditor_code           LH2617
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m766
_journal_page_last               m767
_journal_paper_doi               10.1107/S1600536808012270
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Gd (C8 H6 N O2)3]'
_chemical_formula_moiety         'C24 H18 Gd N3 O6'
_chemical_formula_sum            'C24 H18 Gd N3 O6'
_chemical_formula_weight         601.66
_chemical_name_systematic
;
Poly[[\m~3~-3-(3-pyridyl)acrylato-\k^3^<i>N</i>:<i>O</i>:<i>O</i>'][\m~2~-
3-(3-pyridyl)acrylato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>][\m~2~-3-(3-
pyridyl)acrylato-\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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.684(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7197(17)
_cell_length_b                   25.646(6)
_cell_length_c                   11.445(2)
_cell_measurement_reflns_used    5417
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.65
_cell_volume                     2254.7(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12572
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  0.6154
_exptl_absorpt_correction_T_min  0.5341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.063
_refine_diff_density_min         -1.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0357P)^2^+2.29P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                3517
_reflns_number_total             4654
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2617.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        2254.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218464
_cod_database_fobs_code          2218464