<i>catena</i>-Poly[hexakis(μ~2~-anilinoacetamide)bis(1,10-phenanthroline)dipraseodymium(III)]
Liu, T.; Zhu, J. Y.; Acta Crystallographica Section E 63 (2007) m2659–m2660; doi:10.1107/S1600536807047733

data_2215994
_publ_section_title
<i>catena</i>-Poly[hexakis(\m~2~-anilinoacetamide)bis(1,10-phenanthroline)dipraseodymium(III)]
_journal_coeditor_code           HK2337
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2659
_journal_page_last               m2660
_journal_paper_doi               10.1107/S1600536807047733
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pr2 (C8 H9 N2 O)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C36 H35 N8 O3 Pr'
_chemical_formula_sum            'C36 H35 N8 O3 Pr'
_chemical_formula_weight         768.63
_chemical_name_systematic
;
catena-Poly[hexakis(\m~2~-anilinoacetamide)bis(1,10-
phenanthroline)dipraseodymium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.774(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9013(11)
_cell_length_b                   8.6081(14)
_cell_length_c                   20.581(2)
_cell_measurement_reflns_used    8891
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.503
_cell_measurement_theta_min      2.594
_cell_volume                     3375.8(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26534
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         7311
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0902P)^2^+0.285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                4903
_reflns_number_total             7311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2337.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215994
_cod_database_fobs_code          2215994