Di-μ-acetato-κ^3^<i>O,O</i>':<i>O</i>'-di-μ-trichloroacetato-κ^2^<i>O</i>:<i>O</i>'-bis[aqua(trichloroacetato)(1,10-phenanthroline-κ^2^<i>N,N</i>')praseodymium(III)] dimethylformamide disolvate
Shu-Yan Zhang; Zhan Shi; Long-Guan,Zhu; Ru-Ren Xu; Wen-Qin Pang; Acta Crystallographica Section E 59 (2003) m142–m144; doi:10.1107/S1600536803004744

data_2202020
_publ_section_title
;Di-\m-acetato-\k^3^<i>O,O</i>':<i>O</i>'-di-\m-trichloroacetato-\k^2^<i>O</i>:<i>O</i>'-bis[aqua(trichloroacetato)(1,10-phenanthroline-\k^2^<i>N,N</i>')praseodymium(III)]
 dimethylformamide disolvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m142
_journal_page_last               m144
_journal_paper_doi               10.1107/S1600536803004744
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Pr2 (C4 Cl6 O4)4 (C2 H3 O2)2 (C12 H8 N2)2 (H2 O)2], 2C3 H7 N O'
_chemical_formula_moiety         'C36 H26 Cl12 N4 O14 Pr2, 2C3 H7 N O'
_chemical_formula_sum            'C42 H40 Cl12 N6 O16 Pr2'
_chemical_formula_weight         1592.02
_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                113.89(3)
_cell_angle_beta                 102.18(2)
_cell_angle_gamma                102.786(18)
_cell_formula_units_Z            1
_cell_length_a                   10.351(3)
_cell_length_b                   12.475(3)
_cell_length_c                   13.424(4)
_cell_measurement_reflns_used    7133
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      1.8
_cell_volume                     1455.1(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXP97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7133
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        'not measured'
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  0.6591
_exptl_absorpt_correction_T_min  0.5487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.760
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0368P)^2^+3.6925P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                3874
_reflns_number_total             4163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6037.cif
_cod_data_source_block           I
_cod_original_cell_volume        1455.0(7)
_cod_database_code               2202020
_cod_database_fobs_code          2202020