Poly[sesqui(μ~4~-biphenyl-4,4'-dicarboxylato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')(diethylformamide-κ<i>O</i>)gadolinium]
Poulsen, Rasmus D.; Overgaard, Jacob; Chevallier, Marie-Agnes; Clausen, Henrik F.; Iversen, Bo B.; Acta Crystallographica Section E 61 (2005) m2308–m2310; doi:10.1107/S1600536805032162

data_2207355
_publ_section_title
Poly[sesqui(\m~4~-biphenyl-4,4'-dicarboxylato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')(diethylformamide-\k<i>O</i>)gadolinium]
_journal_coeditor_code           TK6263
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2308
_journal_page_last               m2310
_journal_paper_doi               10.1107/S1600536805032162
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Gd (C14 H8 O4)1.5 (C5 H11 N O)2]'
_chemical_formula_moiety         'C26 H23 Gd N O7'
_chemical_formula_sum            'C26 H23 Gd N O7'
_chemical_formula_weight         618.70
_chemical_name_systematic
;
Poly[sesqui(\m~4~-biphenyl-4,4'-dicarboxylato-
\k^4^O:O':O'':O''')(diethylformamide-\kO)gadolinium]
;
_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
_cell_angle_beta                 116.2520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.9380(6)
_cell_length_b                   8.8060(2)
_cell_length_c                   19.6782(4)
_cell_measurement_reflns_used    5090
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.3
_cell_volume                     4652.75(17)
_computing_cell_refinement       SAINT-Plus
_computing_data_collection       'SAINT-Plus (Bruker Nonius, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XSHELL (Bruker Nonius, 2004)'
_computing_publication_material
'enCIFer (Version 1.1; Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 83.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD-based'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53683
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        31.8
_diffrn_reflns_theta_max         31.8
_diffrn_reflns_theta_min         1.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.899
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.01
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.028
_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^)+(0.024P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.054
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                5967
_reflns_number_total             7882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6263.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207355
_cod_database_fobs_code          2207355