<i>catena</i>-Poly[[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')praseodymium(III)]-di-μ-4-hydroxybenzoato-κ^4^<i>O</i>^1^:<i>O</i>^1'^-μ-nitrato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>] bis(1,10-phenanthroline)]
Wang, Panfeng; Xu, Dingding; Wang, Xinqing; Acta Crystallographica Section E 68 (2012) m1148–; doi:10.1107/S1600536812029911

data_2236187
_publ_section_title
;
 <i>catena</i>-Poly[[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')praseodymium(III)]-di-\m-4-hydroxybenzoato-\k^4^<i>O</i>^1^:<i>O</i>^1'^-\m-nitrato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>]
 bis(1,10-phenanthroline)]
;
_journal_coeditor_code           FJ2550
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1148
_journal_paper_doi               10.1107/S1600536812029911
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Pr (C7 H5 O3)2 (N O3) (C12 H8 N2)], 2C12 H8 N2'
_chemical_formula_moiety         'C26 H18 N3 O9 Pr, 2(C12 H8 N2)'
_chemical_formula_sum            'C50 H34 N7 O9 Pr'
_chemical_formula_weight         1017.75
_chemical_name_systematic
;
<i>catena</i>-Poly[[[(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')praseodymium(III)]-di-\m-4-hydroxybenzoato-
\k^4^<i>O</i>^1^:<i>O</i>^1'^-\m-nitrato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>]
bis(1,10-phenanthroline)]
;
_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                 98.8990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5625(2)
_cell_length_b                   23.4621(2)
_cell_length_c                   8.60300(10)
_cell_measurement_reflns_used    9626
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      67.3982
_cell_measurement_theta_min      1.8814
_cell_volume                     4299.88(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13264
_diffrn_reflns_theta_full        65.09
_diffrn_reflns_theta_max         65.09
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    9.271
_exptl_absorpt_correction_T_max  0.1674
_exptl_absorpt_correction_T_min  0.1189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.742
_refine_diff_density_min         -1.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                6794
_reflns_number_total             7308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2550.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236187
_cod_database_fobs_code          2236187