A Zn4O-containing doubly interpenetrated porous metal-organic framework for photocatalytic decomposition of methyl orange
Madhab C. Das; Hui Xu; Zhiyu Wang; Gadipelli Srinivas; Wei Zhou; Yan-Feng Yue; Vladimir N. Nesterov; Guodong Qian; Banglin Chen; Chem.Commun. 47 (2011) 11715–; doi:10.1039/c1cc12802g

data_7106966
_publ_section_title
;
 A Zn4O-containing doubly interpenetrated porous metal-organic framework
 for photocatalytic decomposition of methyl orange
;
_journal_name_full               Chem.Commun.
_journal_page_first              11715
_journal_paper_doi               10.1039/c1cc12802g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C81 H57 N3 O30 Zn8'
_chemical_formula_sum            'C81 H57 N3 O30 Zn8'
_chemical_formula_weight         2075.26
_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                72.383(4)
_cell_angle_beta                 70.947(5)
_cell_angle_gamma                69.724(5)
_cell_formula_units_Z            2
_cell_length_a                   17.672(6)
_cell_length_b                   19.850(7)
_cell_length_c                   20.915(7)
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.24
_cell_volume                     6355(4)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2007)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63558
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.8066
_exptl_absorpt_correction_T_min  0.7303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         3.869
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         22059
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+15.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.2521
_reflns_number_gt                11387
_reflns_number_total             22059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12802g.txt
_cod_data_source_block           UTSA-38
_cod_original_cell_volume        6354(4)
_cod_original_sg_symbol_H-M      'P - 1'
_cod_database_code               7106966