Triaquatris(2,6-dinitrophenolato-κ^2^<i>O</i>^1^,<i>O</i>^2^)yttrium(III)
Suh, Hong Ryol; Suh, Hyung Sock; Yun, Sock Sung; Lee, Eun Kwang; Kang, Sung Kwon; Acta Crystallographica Section C 58 (2002) m202–m203; doi:10.1107/S0108270102002822

data_2012662
_publ_section_title
;
 Triaquatris(2,6-dinitrophenolato-\k^2^<i>O</i>^1^,<i>O</i>^2^)yttrium(III)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m202
_journal_page_last               m203
_journal_paper_doi               10.1107/S0108270102002822
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Y (C6 H3 N2 O5)3 (H2 O)3]'
_chemical_formula_moiety         'C18 H15 N6 O18 Y'
_chemical_formula_sum            'C18 H15 N6 O18 Y'
_chemical_formula_weight         692.27
_chemical_name_systematic
;
Trisaquatris(2,6-dinitrophenolato-\k^2^O^1^,O^2^)yttrium(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.531(7)
_cell_angle_beta                 74.745(6)
_cell_angle_gamma                69.590(6)
_cell_formula_units_Z            2
_cell_length_a                   8.5876(6)
_cell_length_b                   11.7161(9)
_cell_length_c                   13.8624(11)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.91
_cell_volume                     1232.44(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6755
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.47
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0365P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                3771
_reflns_number_total             5632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1359.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking atom disorder assemblies after consulting the original publication.
 Atoms 'O9' and 'O9A' were marked as belonging to groups '1' and '2' of the
 disorder assembly 'A'. Atoms 'O10' and 'O10A' were marked as belonging to
 groups '1' and '2' of the disorder assembly 'B'.

 Antanas Vaitkus,
 2017-09-06

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        1232.44(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012662
_cod_database_fobs_code          2012662