Effect of lanthanide contraction on crystal structures of Ln(iii) coordination polymers with dinuclear SBUs based on 3-(4-hydroxypyridinium-1-yl) phthalic acid and oxalic acid
Sun, Xiao-Li; Shen, Bing-Xue; Zang, Shuang-Quan; Du, Chen-Xia; CrystEngComm 15 (2013) 5910–; doi:10.1039/c3ce40236c

data_7209911
_publ_section_title
;
 Effect of lanthanide contraction on crystal structures of Ln(iii)
 coordination polymers with dinuclear SBUs based on
 3-(4-hydroxypyridinium-1-yl) phthalic acid and oxalic acid
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5910
_journal_paper_doi               10.1039/c3ce40236c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C28 H20 N2 O17 Pr2'
_chemical_formula_sum            'C28 H20 N2 O17 Pr2'
_chemical_formula_weight         938.28
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.375(4)
_cell_angle_beta                 73.510(5)
_cell_angle_gamma                69.764(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1992(6)
_cell_length_b                   12.4966(5)
_cell_length_c                   13.2905(7)
_cell_measurement_reflns_used    4427
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.3142
_cell_measurement_theta_min      2.9678
_cell_volume                     1484.08(14)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11046
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    3.332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                4510
_reflns_number_total             5206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40236c.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1484.08(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209911