Decaaqua-1κ^5^<i>O</i>,4κ^5^<i>O</i>-bis(μ-nitrilotriacetato)-1:2κ^5^<i>O</i>:<i>N</i>,<i>O</i>',<i>O</i>'',<i>O</i>''';3:4κ^5^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'':<i>O</i>'''-μ-oxido-2:3κ^2^<i>O</i>:<i>O</i>-diperoxido-2κ^2^<i>O</i>,<i>O</i>';3κ^2^<i>O</i>,<i>O</i>'-1,4-dicopper(II)-2,3-dititanium(IV) heptahydrate
Xie, Xiao-Hua; Wang, Bai-Mu; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m271–m272; doi:10.1107/S1600536810004198

data_2225173
_publ_section_title
;Decaaqua-1\k^5^<i>O</i>,4\k^5^<i>O</i>-bis(\m-nitrilotriacetato)-1:2\k^5^<i>O</i>:<i>N</i>,<i>O</i>',<i>O</i>'',<i>O</i>''';3:4\k^5^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'':<i>O</i>'''-\m-oxido-2:3\k^2^<i>O</i>:<i>O</i>-diperoxido-2\k^2^<i>O</i>,<i>O</i>';3\k^2^<i>O</i>,<i>O</i>'-1,4-dicopper(II)-2,3-dititanium(IV)
 heptahydrate
;
_journal_coeditor_code           BT5183
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m271
_journal_page_last               m272
_journal_paper_doi               10.1107/S1600536810004198
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu2 Ti2 (C6 H6 N O6)2 O (O2)2 (H2 O)10], 7H2 O'
_chemical_formula_moiety         'C12 H32 Cu2 N2 O27 Ti2, 7H2 O'
_chemical_formula_sum            'C12 H46 Cu2 N2 O34 Ti2'
_chemical_formula_weight         985.39
_chemical_name_systematic
;
Decaaqua-1\k^5^<i>O</i>,4\k^5^<i>O</i>-bis(\m-nitrilotriacetato)-
1:2\k^5^<i>O</i>:<i>N</i>,<i>O</i>',<i>O</i>'',<i>O</i>''';
3:4\k^5^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'':<i>O</i>'''-\m-oxido-
2:3\k^2^<i>O</i>:<i>O</i>-diperoxido-
2\k^2^<i>O</i>,<i>O</i>';3\k^2^<i>O</i>,<i>O</i>'-1,4-dicopper(II)-
2,3-dititanium(IV) heptahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.825(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9312(10)
_cell_length_b                   13.2892(9)
_cell_length_c                   17.4449(10)
_cell_measurement_reflns_used    13230
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3399.9(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2002)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider IP diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16221
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.811
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+4.0704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                3408
_reflns_number_total             3894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5183.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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      'C 2/c'
_cod_database_code               2225173
_cod_database_fobs_code          2225173