Syntheses, structures, photoluminescence, and magnetic properties of nanoporous 3D lanthanide coordination polymers with 4,4′-biphenyldicarboxylate ligand
Han, Yin-Feng; Zhou, Xin-Hui; Zheng, You-Xuan; Shen, Zhen; Song, You; You, Xiao-Zeng; CrystEngComm 10 (2008) 1237–; doi:10.1039/b803168a

data_7202043
_publ_section_title
;
 Syntheses, structures, photoluminescence, and magnetic properties of
 nanoporous 3D lanthanide coordination polymers with
 4,4&#x2032;-biphenyldicarboxylate ligand
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1237
_journal_paper_doi               10.1039/b803168a
_journal_volume                  10
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C22 H14 Gd O8'
_chemical_formula_sum            'C22 H14 Gd O8'
_chemical_formula_weight         563.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 116.395(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.905(8)
_cell_length_b                   8.622(3)
_cell_length_c                   14.066(4)
_cell_measurement_reflns_used    5172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      3.84
_cell_volume                     3140.1(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.1243
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9593
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_T_max  0.6739
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker(2000)'
_exptl_crystal_colour            cololess
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
A. L. Spek, PLATON, a multipurpose crystallographic tool,
Utrecht University, Utrecht,
The Netherlands, 2001.
;
_refine_diff_density_max         4.900
_refine_diff_density_min         -4.280
_refine_diff_density_rms         0.350
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6544
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1777P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2416
_refine_ls_wR_factor_ref         0.2495
_reflns_number_gt                5547
_reflns_number_total             6544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803168a.txt
_cod_data_source_block           5
_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 
;
_cod_original_sg_symbol_H-M      c2
_cod_database_code               7202043