Halogen bonded supramolecular porous structures with a kgm layer
Cheng, Fujun; Wang, Haijun; Hua, Yinying; Cao, Haifei; Zhou, Bihang; Duan, Jingui; Jin, Wanqin; CrystEngComm 18 (2016) 9227–; doi:10.1039/C6CE02247B

data_7227029
_publ_section_title
;
 Halogen bonded supramolecular porous structures with a kgm layer
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9227
_journal_paper_doi               10.1039/C6CE02247B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C24 H15 Br3 Cu3 O15'
_chemical_formula_weight         973.71
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 110.124(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.042(9)
_cell_length_b                   18.453(11)
_cell_length_c                   17.330(11)
_cell_measurement_reflns_used    1268
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      2.5
_cell_volume                     4216(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1840
_diffrn_reflns_av_unetI/netI     0.2057
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14678
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.251
_exptl_absorpt_coefficient_mu    4.394
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.00052(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3852
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0869
_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^)+(0.0615P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1726
_reflns_number_total             3852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02247b4.cif
_cod_data_source_block           as
_cod_depositor_comments          'Adding full bibliography for 7227029.cif.'
_cod_original_cell_volume        4216(4)
_cod_database_code               7227029
_shelxl_version_number           2013-2
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              97339
_shelx_hkl_checksum              83937