A series of novel organic‒inorganic hybrids based on α-[AlW12O40]5− polyoxoanions and transition-metal organoamine complexes
Yuan, Ling; Qin, Chao; Wang, Xinlong; Li, Yangguang; Wang, Enbo; Dalton Transactions  (2009) 4169–4175; doi:10.1039/b818535b

data_7001314
_publ_section_title
;
 A series of novel organic--inorganic hybrids based on
 \a-[AlW12O40]5&#x2212; polyoxoanions and transition-metal organoamine
 complexes
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_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4169
_journal_page_last               4175
_journal_paper_doi               10.1039/b818535b
_journal_year                    2009
_chemical_formula_sum            'C70 H58 Ag5 Al N14 O41 W12'
_chemical_formula_weight         4523.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                63.60(3)
_cell_angle_beta                 65.94(3)
_cell_angle_gamma                70.16(3)
_cell_formula_units_Z            1
_cell_length_a                   13.356(3)
_cell_length_b                   13.718(3)
_cell_length_c                   15.206(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2235.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15561
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.534
_exptl_absorpt_correction_T_max  0.1218
_exptl_absorpt_correction_T_min  0.0946
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            wheat
_exptl_crystal_density_diffrn    3.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
?
;
_refine_diff_density_max         4.446
_refine_diff_density_min         -2.668
_refine_diff_density_rms         0.375
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.398(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         12528
_refine_ls_number_restraints     525
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0686P)^2^+7.2559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                11656
_reflns_number_total             12528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818535b.txt
_cod_data_source_block           sa1
_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.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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 
;
_cod_original_cell_volume        2235.8(8)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7001314