Molecule design and isomorphism synthesis towards artificial enzymes
Zhang, Weisong; Gong, Jingjing; Kang, Zhenhui; Hu, Hailiang; Guo, Zhenyu; Li, Youyong; Liu, Yang; Zhang, Hengchao; Zhang, Lili; Yang, Yanan; Lee, Shuit-Tong; CrystEngComm 15 (2013) 662–; doi:10.1039/c2ce26820e

data_7209186
_publ_section_title
;
 Molecule design and isomorphism synthesis towards artificial enzymes
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              662
_journal_paper_doi               10.1039/c2ce26820e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '[Cu4(C13H20N16S4)2(Si1W12O40)(H2O)2](H2O)'
_chemical_formula_sum            'C26 H46 Cu4 N32 O43 S8 Si W12'
_chemical_formula_weight         4239.88
_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                92.183(4)
_cell_angle_beta                 90.456(3)
_cell_angle_gamma                105.986(3)
_cell_formula_units_Z            2
_cell_length_a                   13.095(3)
_cell_length_b                   13.375(3)
_cell_length_c                   23.823(5)
_cell_measurement_reflns_used    21523
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4445
_cell_measurement_theta_min      2.270
_cell_volume                     4007.5(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54724
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    18.506
_exptl_absorpt_correction_T_max  0.2591
_exptl_absorpt_correction_T_min  0.1192
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.120
_refine_diff_density_min         -3.856
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         14018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0708P)^2^+23.3589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                11948
_reflns_number_total             14018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26820e.txt
_cod_data_source_block           2
_cod_original_cell_volume        4007.8(14)
_cod_database_code               7209186