Poly[[diaqua[μ~6~-(butane-1,4-diyldinitrilotetramethylene)tetraphosphonato]di-μ~2~-oxalato-digadolinium(III)] tetrahydrate]
Shao-Ming Ying; Jian-Qiang Liu; Shuang-Lian Cai; Fan Zhong; Guang-Pei Zhou; Acta Crystallographica Section E 63 (2007) m415–m417; doi:10.1107/S1600536807000049

data_2212351
_publ_section_title
;Poly[[diaqua[\m~6~-(butane-1,4-diyldinitrilotetramethylene)tetraphosphonato]di-\m~2~-oxalato-digadolinium(III)]
 tetrahydrate]
;
_journal_coeditor_code           SA2032
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m415
_journal_page_last               m417
_journal_paper_doi               10.1107/S1600536807000049
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Gd2 (C2 O4)2 (C8 H22 O12 N2 P4) (H2 O)2] , 4H2 O'
_chemical_formula_sum            'C6 H17 Gd N O13 P2'
_chemical_formula_weight         530.40
_chemical_name_systematic
;
catena Poly[diaqua bis(oxalic acid) (tetramethylphosphono-1,4-diaminobutane)
digadolinium(III)] tetrahydrate
;
_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           SHELXL97
_cell_angle_alpha                106.939(3)
_cell_angle_beta                 98.292(3)
_cell_angle_gamma                110.123(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5191(6)
_cell_length_b                   9.6282(6)
_cell_length_c                   9.6452(6)
_cell_measurement_reflns_used    2718
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.699
_cell_measurement_theta_min      2.294
_cell_volume                     764.05(9)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6629
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.618
_exptl_absorpt_correction_T_max  0.8933
_exptl_absorpt_correction_T_min  0.3867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.919
_refine_ls_extinction_coef       0.0049(8)
_refine_ls_extinction_method     'SHELXL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2728
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0597P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2140
_reflns_number_total             2728
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sa2032.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_original_cell_volume        764.05(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2212351
_cod_database_fobs_code          2212351