Hexakis(μ-naphthalene-1-acetato)bis[(1,10-phenanthroline)praseodymium(III)] <i>N</i>,<i>N</i>-dimethylformamide solvate
Xia, Hai-Tao; Liu, Yu-Fen; Wang, Da-Qi; Chen, Liang; Acta Crystallographica Section E 63 (2007) m2610–m2611; doi:10.1107/S160053680704682X

data_2215342
_publ_section_title
;
 Hexakis(\m-naphthalene-1-acetato)bis[(1,10-phenanthroline)praseodymium(III)]
 <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_journal_coeditor_code           AT2404
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2610
_journal_page_last               m2611
_journal_paper_doi               10.1107/S160053680704682X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pr2 (C12 H9 O2)6 (C12 H8 N2)2] , C3 H7 N O'
_chemical_formula_moiety         'C96 H70 N4 O12 Pr2 , C3 H7 N O'
_chemical_formula_sum            'C99 H77 N5 O13 Pr2'
_chemical_formula_weight         1826.48
_chemical_melting_point          549
_chemical_name_systematic
;
Hexakis(\m-naphthalene-1-acetato)bis[(1,10-phenanthroline)praseodymium(III)]
<i>N</i>,<i>N</i>-dimethylformamide solvate
;
_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           SHELXL97
_cell_angle_alpha                66.336(2)
_cell_angle_beta                 81.554(2)
_cell_angle_gamma                85.998(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0204(12)
_cell_length_b                   17.1379(19)
_cell_length_c                   20.417(3)
_cell_measurement_reflns_used    7370
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.002
_cell_measurement_theta_min      2.182
_cell_volume                     4127.3(9)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens SMART 1000 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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21619
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.752
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         14351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0262P)^2^+6.9332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                9934
_reflns_number_total             14351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2404.cif
_cod_data_source_block           I
_cod_original_cell_volume        4127.2(8)
_cod_database_code               2215342
_cod_database_fobs_code          2215342