Systematic Investigation of the Hydrothermal Syntheses of Pr(III)-PDA (PDA = Pyridine-2,6-dicarboxylate Anion) Metal-Organic Frameworks
Bin Zhao; Long Yi; Yan Dai; Xiao-Yan Chen; Peng Cheng; Dai-Zheng Liao; Shi-Ping Yan; Zong-Hui Jiang; Inorganic Chemistry 44 (2005) 911–920; doi:10.1021/ic049498m

data_4308624
_publ_section_title
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Systematic Investigation of the Hydrothermal Syntheses of Pr(III)-PDA
(PDA = Pyridine-2,6-dicarboxylate Anion) Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              911
_journal_page_last               920
_journal_paper_doi               10.1021/ic049498m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C7 H11 Cl N O12 Pr'
_chemical_formula_weight         477.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            24
_cell_length_a                   20.506(4)
_cell_length_b                   20.506(4)
_cell_length_c                   20.506(4)
_cell_measurement_temperature    293(2)
_cell_volume                     8623(3)
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34447
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.639
_exptl_absorpt_correction_T_max  0.5298
_exptl_absorpt_correction_T_min  0.4631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0169P)^2^+19.8844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                2144
_reflns_number_total             2553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049498msi20040906_121120.cif
_cod_data_source_block           010630d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 
;
_cod_database_code               4308624