Interpenetrated Three-Dimensional Copper-Iodine Cluster-Based Framework with Enantiopure Porphyrin-like Templates.
Liu, Juan; Wang, Fei; Liu, Li-Yang; Zhang, Jian; Inorganic chemistry 55 (2016) 1358–1360; doi:10.1021/acs.inorgchem.5b02692

data_4347076
_publ_section_title
;
 Interpenetrated Three-Dimensional Copper-Iodine Cluster-Based Framework
 with Enantiopure Porphyrin-like Templates.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1358
_journal_page_last               1360
_journal_paper_doi               10.1021/acs.inorgchem.5b02692
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C16 H32 Cu14 I12 N21'
_chemical_formula_sum            'C16 H32 Cu14 I12 N21'
_chemical_formula_weight         2930.98
_space_group_crystal_system      tetragonal
_space_group_IT_number           77
_space_group_name_Hall           'P 4c'
_space_group_name_H-M_alt        'P 42'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8451(2)
_cell_length_b                   14.8451(2)
_cell_length_c                   12.2127(3)
_cell_measurement_reflns_used    2054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2865
_cell_measurement_theta_min      2.5534
_cell_volume                     2691.40(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5785
_diffrn_reflns_point_group_measured_fraction_full 0.743
_diffrn_reflns_point_group_measured_fraction_max 0.741
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.341
_diffrn_reflns_theta_min         2.559
_exptl_absorpt_coefficient_mu    12.328
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.617
_exptl_crystal_description       block
_exptl_crystal_F_000             2634
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.891
_refine_diff_density_min         -2.581
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details
;
 Flack x determined using 850 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3666
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+22.7350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.415
_reflns_Friedel_fraction_full    0.462
_reflns_Friedel_fraction_max     0.458
_reflns_number_gt                3155
_reflns_number_total             3666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02692_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        2691.40(10)
_cod_database_code               4347076
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.192
_shelx_estimated_absorpt_t_max   0.192
_shelx_res_checksum              11163
_shelx_hkl_checksum              17188