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_7217916
_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 H24 N2 O5 Zn'
_chemical_formula_weight         521.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6638(4)
_cell_length_b                   11.6638(4)
_cell_length_c                   36.790(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5005.1(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            28248
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.832
_exptl_absorpt_coefficient_mu    1.021
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Flack x determined using 1427 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.978(8)
_refine_ls_extinction_coef       0.0028(10)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1618P)^2^+9.4012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.2739
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4271
_reflns_number_total             5524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7215501
_cod_data_source_file            c4ce00496e2.cif
_cod_data_source_block           C:\1prop
_cod_original_cell_volume        5005.0(5)
_cod_original_sg_symbol_H-M      P43212
_cod_database_code               7217916
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.879
_shelxl_version_number           2013-4
_shelx_res_checksum              29504