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_4308625
_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
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_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            'C14 H19 N2 O14 Pr'
_chemical_formula_weight         580.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.972(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.127(5)
_cell_length_b                   11.308(4)
_cell_length_c                   13.020(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2034.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8146
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  0.6378
_exptl_absorpt_correction_T_min  0.5771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         3562
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          2.021
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                2937
_reflns_number_total             3562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049498msi20040906_121821.cif
_cod_data_source_block           010720c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 
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_cod_original_cell_volume        2034.6(12)
_cod_database_code               4308625