In situ ligand synthesis and the first crystallographically characterized lanthanide 3-D pillared networks containing benzene-1,4-disulfonate as a building block †
Xiong, Ren-Gen; Zhang, Jing; Chen, Zhen-Feng; You, Xiao-Zeng; Che, Chi-Ming; Fun, Hoong-Kun; Journal of the Chemical Society, Dalton Transactions  (2001) 780–; doi:10.1039/b009542g

data_7010471
_publ_section_title
;
 In situ ligand synthesis and the first crystallographically
 characterized lanthanide 3-D pillared networks containing
 benzene-1,4-disulfonate as a building block&#x200A;&#x2020;
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_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              780
_journal_paper_doi               10.1039/b009542g
_journal_year                    2001
_chemical_formula_sum            'C20 H18 Gd2 O19 S4'
_chemical_formula_weight         1005.12
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.855(2)
_cell_length_b                   20.492(3)
_cell_length_c                   8.1388(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2644.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10421
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    5.383
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_refine_diff_density_max         5.692
_refine_diff_density_min         -2.301
_refine_diff_density_rms         0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.125
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          2.006
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2598
_refine_ls_wR_factor_ref         0.2649
_reflns_number_gt                2125
_reflns_number_total             2407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009542g.txt
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthohrombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7010471