Poly[[diaqua-μ~3~-citrato-praseodymium(III)] monohydrate]
Han, Li-Jun; Deng, Yuan-Fu; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m981–; doi:10.1107/S1600536811023804

data_2230863
_publ_section_title
;
 Poly[[diaqua-\m~3~-citrato-praseodymium(III)] monohydrate]
;
_journal_coeditor_code           SI2362
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m981
_journal_paper_doi               10.1107/S1600536811023804
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pr (C6 H5 O7) (H2 O)2], H2 O'
_chemical_formula_moiety         'Pr (H2 O)2 (C6 H5 O7), H2 O'
_chemical_formula_sum            'C6 H11 O10 Pr'
_chemical_formula_weight         384.06
_chemical_name_systematic
;
Poly[[diaqua-\m~3~-citrato-praseodymium(III)] monohydrate]
;
_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                 91.0672(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2645(3)
_cell_length_b                   9.7356(7)
_cell_length_c                   17.0425(10)
_cell_measurement_reflns_used    8369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.18
_cell_volume                     1039.22(11)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9596
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.735
_exptl_absorpt_correction_T_max  0.6489
_exptl_absorpt_correction_T_min  0.3308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    2.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.809
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2366
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.4664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                2182
_reflns_number_total             2366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2362.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230863
_cod_database_fobs_code          2230863