Crystal structure of diaqua(hydrogen 5-isonicotinamidoisophthalato)-(μ2-5-isonicotinamidoisophthalato-k2O1,O3)- praseodymium(III) monohydrate, Pr(H2O)2(C14H9N2O5)(C14H8O5N2) · H2O
Dai-Zhi Kuang; Yong-Lan Feng; Jin-Sheng Xu; Zhi-Jian Zhang; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 77–; doi:

data_8103103
_publ_section_title
;
 Crystal structure of diaqua(hydrogen
 5-isonicotinamidoisophthalato)-(\m2-5-isonicotinamidoisophthalato-k2O1,O3)-
 praseodymium(III) monohydrate, Pr(H2O)2(C14H9N2O5)(C14H8O5N2) &#x00B7;
 H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              77
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C28 H23 N4 O13 Pr'
_chemical_formula_weight         764.41
_chemical_name_systematic
; 
diaqua(hydrogen 5-isonicotinamidoisophthalato)
(\m~2~-5-isonicotinamidoisophthalato-\k^2^O^1^,O^3^)
Praseodymium(III)]monohydrate],
[Pr(C~14~H~9~O~5~N~2~)(C~14~H~8~O~5~N~2~)(H~2~O)~2~].H~2~O
;
_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                81.4530(10)
_cell_angle_beta                 78.763(2)
_cell_angle_gamma                64.1770(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6645(8)
_cell_length_b                   10.6237(8)
_cell_length_c                   15.8602(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1433.95(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7189
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.8424
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0589P)^2^+0.1957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4671
_reflns_number_total             4972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3300.cff
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               8103103