Aquatris(2,6-difluorobenzoato)praseodymium(III)
Karipides, A. G.; Jai-nhuknan, J.; Cantrell, J. S.; Acta Crystallographica Section C 52 (1996) 2740–2742; doi:10.1107/S0108270196008852

data_2005570
_publ_contact_author
;
 Prof. Joseph S. Cantrell
 Department of Chemistry
 Miami University
 Oxford Ohio USA 45056
;
_publ_section_title
;
 Aquatris(2,6-difluorobenzoato)praseodymium(III)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2740
_journal_page_last               2742
_journal_paper_doi               10.1107/S0108270196008852
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pr (C7 H3 F2 O2)3 (H2 O)]'
_chemical_formula_moiety         '[Pr (C7 H3 F2 O2 )3 (H2 O)]'
_chemical_formula_sum            'C21 H11 F6 O7 Pr'
_chemical_formula_weight         630.21
_chemical_name_common
praseodymium(III)tris(2,6-difluorobenzoate)monohydrate
_chemical_name_systematic
;
 catena-poly[aquapraseodymium(III)-\m2$-2,6-difluorobenzoato-O,O'-
\m2$-2,6-difluorobenzoato-Pr\k2$O,O',Pr'\kO-\m2$-2,6-difluoro
 benzoato-Pr\kO,O',Pr''kappaO]
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 92.11(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   21.803(2)
_cell_length_b                   12.319(2)
_cell_length_c                   7.898(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.45
_cell_measurement_theta_min      15.09
_cell_volume                     2119.9(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'XPMA, ZORTEP (References?)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3666
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_meas      1.98
_exptl_crystal_density_method    'floatation in CHBr~3~/CHCl~3~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.990
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.148
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_obs          0.0316
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+8.3061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0834
_refine_ls_wR_factor_obs         0.0757
_reflns_number_observed          3245
_reflns_number_total             3666
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1180.cif
_cod_data_source_block           pr26dfb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc
w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+8.3061P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+8.3061P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2119.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005570