Poly[[tetraaquapraesodymium(III)-μ-(iminiodiacetato-<i>O</i>,<i>O</i>':<i>O</i>':<i>O</i>'',<i>O</i>''':<i>O</i>''')] dichloride hydrate]
Li, Jun-Ran; Wang, Zhe-Ming; Yan, Chun-Hua; Zhou, Li-Ping; Jin, Tian-Zhu; Acta Crystallographica Section C 55 (1999) 2073–2075; doi:10.1107/S0108270199011658

data_2009305
_publ_section_title
;Poly[[tetraaquapraesodymium(III)-\m-(iminiodiacetato-<i>O</i>,<i>O</i>':<i>O</i>':<i>O</i>'',<i>O</i>''':<i>O</i>''')]
 dichloride hydrate]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2073
_journal_page_last               2075
_journal_paper_doi               10.1107/S0108270199011658
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Pr (C4 H6 N O4) (H2 O)4] Cl2 , H2 O'
_chemical_formula_sum            'C4 H16 Cl2 N O9 Pr'
_chemical_formula_weight         433.99
_chemical_name_systematic
;
Poly[[tetraaquapraesodymium(III)-\m-(iminiodiacetato-O,O':O':O'',O''':O''')]
dichloride hydrate]
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.114(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5728(3)
_cell_length_b                   16.3086(6)
_cell_length_c                   9.0007(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.00
_cell_measurement_theta_min      9.80
_cell_volume                     1301.81(8)
_computing_cell_refinement       'CAD-4 ARGUS'
_computing_data_collection       'CAD-4 ARGUS (Enraf-Nonius, 1996)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELX97
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius CAD-4 Mach3'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0.014
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4020
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        -3.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.186
_exptl_absorpt_correction_T_max  0.351
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.957
_refine_ls_extinction_coef       0.0114(2)
_refine_ls_extinction_method     'SHELX97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.019
_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^)+(0.0184P)^2^+1.5215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                3596
_reflns_number_total             3821
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1068.cif
_cod_data_source_block           last
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009305
_cod_database_fobs_code          2009305