Crystal structure of bis((pentaaqua)(4-nitrobenzoato-κO)bis (4-nitrobenzoato-κO,O')tris(μ-4-nitrobenzoato-κO, O')-diyttrium(III)) dihydrate, Y~4~(H~2~O)~10~(C~7~H~4~NO~4~)~12~ · 2H~2~O
Cai, Wen-Xuan; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 219–221; doi:

data_8102125
_publ_section_title
;
Crystal structure of bis((pentaaqua)(4-nitrobenzoato-\kO)bis
(4-nitrobenzoato-\kO,O')tris(\m-4-nitrobenzoato-\kO,
O')-diyttrium(III)) dihydrate, Y~4~(H~2~O)~10~(C~7~H~4~NO~4~)~12~ 
&#x00B7; 2H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              219
_journal_page_last               221
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C84 H68 N12 O58 Y4, 2H2 O'
_chemical_formula_structural     'Y4(C7H4NO4)12(H2O)10 &#x00B7; 2H2O'
_chemical_formula_sum            'C84 H72 N12 O60 Y4'
_chemical_formula_weight         2565.18
_chemical_name_systematic
; 
bis[(pentaqua)(4-nitrobenzonato-\kO)bis(4-nitrobenzonato-\kO,O')tris(\m~2~-
4-nitrobenzoato-\k-O,O')diyttrium(III)] dihydrate
;
_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           SHELXL-97
_cell_angle_alpha                94.08(3)
_cell_angle_beta                 106.88(3)
_cell_angle_gamma                103.06(3)
_cell_formula_units_Z            1
_cell_length_a                   13.618(3)
_cell_length_b                   14.038(3)
_cell_length_c                   14.664(3)
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.438
_cell_measurement_theta_min      2.484
_cell_volume                     2584.9(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       phi/omega
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22972
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0413P)^2^+1.2713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                8667
_reflns_number_total             11632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2008.cff
_cod_data_source_block           CAI-WX-ZKRIST2-2007
_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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2584.9(9)
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102125