The role of C‒H⋯π interactions in modulating the breathing amplitude of a 2D square lattice net: alcohol sorption studies
Mehlana, Gift; Ramon, Gaëlle; Bourne, Susan A.; CrystEngComm 16 (2014) 8160–; doi:10.1039/C4CE00496E

data_7217914
_publ_section_title
;
 The role of C--H&#x22EF;\p interactions in modulating the breathing
 amplitude of a 2D square lattice net: alcohol sorption studies
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              8160
_journal_paper_doi               10.1039/C4CE00496E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C27 H23 N3 O5 Zn'
_chemical_formula_weight         534.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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            8
_cell_length_a                   11.5361(3)
_cell_length_b                   11.5361(3)
_cell_length_c                   37.3168(19)
_cell_measurement_temperature    173(2)
_cell_volume                     4966.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            24798
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.8124
_exptl_absorpt_correction_T_min  0.7824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+2.1364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                5045
_reflns_number_total             5934
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7215499
_cod_data_source_file            c4ce00496e2.cif
_cod_data_source_block           c:\gift\struct~1
_cod_original_sg_symbol_H-M      p43212
_cod_database_code               7217914