Pentakis(ethane-1,2-diammonium) aquapentasulfato-κ^3^<i>O</i>;κ^4^<i>O</i>,<i>O</i>'-zirconate(IV) diaquatetrasulfato-κ^2^<i>O</i>;κ^4^<i>O</i>,<i>O</i>'-zirconate(IV)
Xu, Zhi-Wei; Fu, Yun-Long; Teng, Song-Qing; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m140–m142; doi:10.1107/S1600536806051750

data_2211887
_publ_section_title
;
 Pentakis(ethane-1,2-diammonium)
 aquapentasulfato-\k^3^<i>O</i>;\k^4^<i>O</i>,<i>O</i>'-zirconate(IV)
 diaquatetrasulfato-\k^2^<i>O</i>;\k^4^<i>O</i>,<i>O</i>'-zirconate(IV)
;
_journal_coeditor_code           LH2260
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m140
_journal_page_last               m142
_journal_paper_doi               10.1107/S1600536806051750
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C2 H10 N2)5 [Zr (S O4)5 (H2 O)] [Zr (S O4)4 (H2 O)2]'
_chemical_formula_moiety
'5C2 H10 N2 2+ , H2 O21 S5 Zr 6- , H4 O18 S4 Zr 4-'
_chemical_formula_sum            'C10 H56 N10 O39 S9 Zr2'
_chemical_formula_weight         1411.63
_chemical_name_systematic
;Pentakis(ethane-1,2-diammonium)
 aquapentasulfato-\k^3^O,\k^4^O,O')zirconate(IV)
diaquatetrasulfato-\k^2^O,\k^4^O,O')zirconate(IV)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.298(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6600(10)
_cell_length_b                   16.8450(10)
_cell_length_c                   17.8870(10)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      2.7
_cell_volume                     4409.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX 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  0.1185
_diffrn_reflns_av_sigmaI/netI    0.1528
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23065
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7733
_refine_ls_number_restraints     385
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.127
_refine_ls_R_factor_gt           0.066
_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^)+(0.0719P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.136
_refine_ls_wR_factor_ref         0.177
_reflns_number_gt                4468
_reflns_number_total             7733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2260.cif
_cod_data_source_block           I
_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_cell_volume        4410.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211887
_cod_database_fobs_code          2211887