Multifunctional Triple-Decker Inverse 12-Metallacrown-4 Sandwiching Halides.
Guo, Ling-Yu; Su, Hai-Feng; Kurmoo, Mohamedally; Wang, Xing-Po; Zhao, Quan-Qin; Lin, Shui-Chao; Tung, Chen-Ho; Sun, Di; Zheng, Lan-Sun; ACS applied materials & interfaces 9 (2017) 19980–19987; doi:10.1021/acsami.7b05191

data_4516634
_publ_section_title
;
 Multifunctional Triple-Decker Inverse 12-Metallacrown-4 Sandwiching
 Halides.
;
_journal_issue                   23
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              19980
_journal_page_last               19987
_journal_paper_doi               10.1021/acsami.7b05191
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C36 H24 Cu12 I2 N36 Na2 O24'
_chemical_formula_weight         2407.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.966(4)
_cell_angle_beta                 81.245(3)
_cell_angle_gamma                69.982(4)
_cell_formula_units_Z            1
_cell_length_a                   10.397(4)
_cell_length_b                   13.176(5)
_cell_length_c                   13.196(5)
_cell_measurement_reflns_used    2702
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.230
_cell_measurement_theta_min      2.536
_cell_volume                     1676.1(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  sadabs
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14197
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.533
_exptl_absorpt_coefficient_mu    4.759
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_description       rod
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0.8859
_exptl_transmission_factor_min   0.8859
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0605P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4168
_reflns_number_total             5899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b05191_si_002.cif
_cod_data_source_block           p3
_cod_original_cell_volume        1676.1(12)
_cod_database_code               4516634
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.535
_shelx_estimated_absorpt_t_max   0.732
_shelx_res_checksum              5512
_shelx_hkl_checksum              43971