Poly[[tetraaquabis(μ~4~-fumarato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')(μ~2~-fumarato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''')diterbium(III)] <i>N</i>,<i>N</i>-dimethylformamide solvate]
Yang, Jin; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1168–m1170; doi:10.1107/S1600536807011282

data_2213012
_publ_section_title
;Poly[[tetraaquabis(\m~4~-fumarato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')(\m~2~-fumarato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''')diterbium(III)]
 <i>N</i>,<i>N</i>-dimethylformamide solvate]
;
_journal_coeditor_code           SJ2239
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1168
_journal_page_last               m1170
_journal_paper_doi               10.1107/S1600536807011282
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Tb2 (C4 H2 O4)3 (H2 O)4] , C3 H7 N O'
_chemical_formula_moiety         'C12 H14 N O16 Tb2 , C3 H7 N O'
_chemical_formula_sum            'C15 H21 N O17 Tb2'
_chemical_formula_weight         805.17
_chemical_name_systematic
;
Poly[[tetraaquabis(\m~4~-fumarato-\k^4^O:O':O'':O''')(\m~2~-fumarato-
\k^4^O,O':O'',O'''')diterbium(III)] N,N-dimethylformamide solvate]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.71(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.422(7)
_cell_length_b                   18.079(9)
_cell_length_c                   9.631(3)
_cell_measurement_reflns_used    11960
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2840(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'atomic coordinates from published structure (Reference?)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaki R-AXIS IP area-detector'
_diffrn_measurement_method       \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  0.019
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13547
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.009
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.024
_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^)+(0.0475P)^2^+12.1038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                2976
_reflns_number_total             3258
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2239.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_database_code               2213012
_cod_database_fobs_code          2213012