A photoluminescent interpenetrating diamondoid metal‒organic framework based on Cu4I4 clusters with high thermal stability
Ren, Shi-Bin; Zhou, Le; Zhang, Jun; Li, Yi-Zhi; Du, Hong-Bin; You, Xiao-Zeng; CrystEngComm 11 (2009) 1834–; doi:10.1039/b906905d

data_7201258
_publ_section_title
;
 A photoluminescent interpenetrating diamondoid metal--organic
 framework based on Cu4I4 clusters with high thermal stability
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1834
_journal_paper_doi               10.1039/b906905d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C25 H24 Cu4 I4 N4 O4, H2 O'
_chemical_formula_sum            'C25 H26 Cu4 I4 N4 O5'
_chemical_formula_weight         1224.26
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3852(8)
_cell_length_b                   13.3852(8)
_cell_length_c                   9.9922(12)
_cell_measurement_reflns_used    2049
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.54
_cell_volume                     1790.2(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      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4939
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.830
_exptl_absorpt_correction_T_max  0.354
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0448
_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^)+(0.06P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                1603
_reflns_number_total             1757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906905d.txt
_cod_data_source_block           281113e_0m
_cod_original_sg_symbol_Hall     'I -4 '
_cod_database_code               7201258