Two novel POM-based inorganic-organic hybrid compounds: synthesis, structures, magnetic properties, photodegradation and selective absorption of organic dyes.
Dui, Xue-Jing; Yang, Wen-Bin; Wu, Xiao-Yuan; Kuang, Xiaofei; Liao, Jian-Zhen; Yu, Rongmin; Lu, Can-Zhong; Dalton transactions (Cambridge, England : 2003) 44 (2015) 9496–9505; doi:10.1039/c5dt01042j

data_7035043
_publ_section_title
;
 Two novel POM-based inorganic-organic hybrid compounds: synthesis,
 structures, magnetic properties, photodegradation and selective
 absorption of organic dyes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9496
_journal_page_last               9505
_journal_paper_doi               10.1039/c5dt01042j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C12 H10 Cu Mo4 N4 O15, 3(H2 O) '
_chemical_formula_sum            'C12 H16 Cu Mo4 N4 O18'
_chemical_formula_weight         951.59
_chemical_name_systematic
; 
 ? 
;
_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
'geometrically placed on ligand, H on water found from E-map'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-09 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                88.681(9)
_cell_angle_beta                 80.237(9)
_cell_angle_gamma                70.809(8)
_cell_formula_units_Z            2
_cell_length_a                   8.252(6)
_cell_length_b                   9.073(6)
_cell_length_c                   16.414(11)
_cell_measurement_reflns_used    6438
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5049
_cell_measurement_theta_min      2.0465
_cell_volume                     1143.1(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11254
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.148
_exptl_absorpt_correction_T_max  0.7868
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Higashi,T.(1995).
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platy
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment
'riding model for ligands, H atoms on water were refined with O-H dfix restriction'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5134
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+60.1538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2451
_refine_ls_wR_factor_ref         0.2492
_reflns_number_gt                4559
_reflns_number_total             5134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01042j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035043--7035044.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035043
_diffrn_reflns_av_unetl/neti     0.0524