Porous Nonlinear-Optical Material Based on a Twin-Nest-Shaped Heterothiometallic Cluster: {[NH4][W2O2S6Cu6I3(4,4‘-bipy)4]·5H2O}n
Huang, Kexuan; Song, Yinglin; Pan, Zhaorui; Li, Yizhi; Zhuo, Xin; Zheng, Hegen; Inorganic Chemistry 46 (2007) 6233–6235; doi:10.1021/ic700794y

data_4333359
_publ_section_title
;
 Porous Nonlinear-Optical Material Based on a Twin-Nest-Shaped
 Heterothiometallic Cluster:&#x00A0;
 {[NH4][W2O2S6Cu6I3(4,4&#x2018;-bipy)4]&#x00B7;5H2O}n
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6233
_journal_page_last               6235
_journal_paper_doi               10.1021/ic700794y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C40 H46 Cu6 I3 N9 O7 S6 W2'
_chemical_formula_weight         2086.96
_chemical_name_systematic
; 
 ? 
;
_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                 103.615(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.927(4)
_cell_length_b                   24.839(5)
_cell_length_c                   16.881(3)
_cell_measurement_reflns_used    841
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.438
_cell_measurement_theta_min      2.615
_cell_volume                     7306(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19658
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    6.327
_exptl_absorpt_correction_T_max  0.19
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         7177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0479
_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^)+(0.05P)^2^+0.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                5253
_reflns_number_total             7177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700794ysup1.cif
_cod_data_source_block           60414bm
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7306(2)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4333359