A new hydrogen bonding motif involved in self-recognition in the solid state by functionalised macrocycles
Brelot, Lydia; Cao, Xiao-yu; Harrowfield, Jack; Lehn, Jean-Marie; Rissanen, Kari; Russo, Luca; CrystEngComm 13 (2011) 2346–; doi:10.1039/c0ce00814a

data_7205803
_publ_section_title
;
 A new hydrogen bonding motif involved in self-recognition in the solid
 state by functionalised macrocycles
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2346
_journal_paper_doi               10.1039/c0ce00814a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C12 H33 Cl3 N4 O4'
_chemical_formula_weight         403.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 113.8270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7106(2)
_cell_length_b                   19.4586(4)
_cell_length_c                   11.0090(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1902.91(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13031
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_correction_T_min  0.8236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+2.0439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                3709
_reflns_number_total             4316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00814a.txt
_cod_data_source_block           jmh001
_cod_original_cell_volume        1902.90(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7205803