Heptaaqua[tetrachlorophthalato(2‒)]praseodymium(III) tetrachlorophthalate(‒) tetrachlorophthalic acid monohydrate
Na, Xu; Yan, Ouyang; Dai-Zheng, Liao; Zong-Hui, Jiang; Acta Crystallographica Section E 61 (2005) m1272–m1274; doi:10.1107/S1600536805017071

data_2206183
_publ_section_title
;
 Heptaaqua[tetrachlorophthalato(2--)]praseodymium(III)
 tetrachlorophthalate(--) tetrachlorophthalic acid monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1272
_journal_page_last               m1274
_journal_paper_doi               10.1107/S1600536805017071
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Pr (C8 Cl4 O4) (H2 O)7] (C8 H Cl4 O4) , C8 H2 Cl4 O4 , H2 O'
_chemical_formula_moiety
'C8 H14 Cl4 O11 Pr , C8 H2 Cl4 O4 , C8 H Cl4 O4 , H2 O'
_chemical_formula_sum            'C24 H19 Cl12 O20 Pr'
_chemical_formula_weight         1193.70
_chemical_name_systematic
;
Heptaaqua[tetrachlorophthalato(2-)]praseodymium(III) tetrachlorophthalate(-)
tetrachlorophthalic acid monohydrate
;
_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
_cell_angle_alpha                67.3820(10)
_cell_angle_beta                 86.5240(10)
_cell_angle_gamma                81.5350(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9395(5)
_cell_length_b                   16.2519(13)
_cell_length_c                   19.1287(15)
_cell_measurement_reflns_used    5233
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.19
_cell_volume                     1969.7(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10795
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.496
_refine_ls_extinction_coef       0.0061(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6883
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0273P)^2^+0.4655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                6066
_reflns_number_total             6883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6175.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_database_code               2206183
_cod_database_fobs_code          2206183