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_4516636
_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            'C18 H12 Br Cu6 K N18 O12'
_chemical_formula_weight         1172.71
_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                89.900(2)
_cell_angle_beta                 68.551(2)
_cell_angle_gamma                81.119(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2886(4)
_cell_length_b                   13.1326(4)
_cell_length_c                   13.1248(4)
_cell_measurement_reflns_used    1619
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.875
_cell_measurement_theta_min      2.538
_cell_volume                     1627.88(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.535
_exptl_absorpt_coefficient_mu    5.294
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.8977
_exptl_transmission_factor_min   0.8977
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5730
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3318
_reflns_number_total             5730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b05191_si_002.cif
_cod_data_source_block           p5
_cod_database_code               4516636
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.504
_shelx_estimated_absorpt_t_max   0.647
_shelx_res_checksum              1116
_shelx_hkl_checksum              85096