Organic‒Inorganic Hybrids Constructed from Mixed-Valence Multinuclear Copper Complexes and Templated by Keggin Polyoxometalates
Liu, Ming-guan; Zhang, Peng-peng; Peng, Jun; Meng, Hua-xin; Wang, Xiang; Zhu, Min; Wang, Dan-dan; Meng, Cui-li; Alimaje, Kundawlet; Crystal Growth & Design 12 (2012) 1273–; doi:10.1021/cg2012809

data_4505496
_publ_section_title
;
 Organic--Inorganic Hybrids Constructed from Mixed-Valence Multinuclear
 Copper Complexes and Templated by Keggin Polyoxometalates
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1273
_journal_paper_doi               10.1021/cg2012809
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C48 H35 Cu8 N40 O41 Si W12'
_chemical_formula_weight         4570.57
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.7867(23)
_cell_angle_beta                 91.5679(23)
_cell_angle_gamma                109.8888(21)
_cell_formula_units_Z            2
_cell_length_a                   14.2938(27)
_cell_length_b                   14.8561(28)
_cell_length_c                   23.1087(44)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     4604.0(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.1359
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22707
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    16.839
_exptl_absorpt_correction_T_max  0.068
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4124.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         7.400
_refine_diff_density_min         -3.035
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         15968
_refine_ls_number_restraints     3187
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2395
_reflns_number_gt                8083
_reflns_number_total             16387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2012809_si_003.cif
_cod_data_source_block           pp
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4604(2)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_original_formula_sum        'C48 H35 Cu8 N40 O41 Si W12 '
_cod_database_code               4505496