Substrate selective catalytic molecular hydrogels: the role of the hydrophobic effect
Cristina Berdugo; Juan F. Miravet; Beatriu Escuder; Chem.Commun. 49 (2013) 10608–; doi:10.1039/c3cc45623d

data_7110003
_publ_section_title
;
 Substrate selective catalytic molecular hydrogels: the role of the
 hydrophobic effect
;
_journal_name_full               Chem.Commun.
_journal_page_first              10608
_journal_paper_doi               10.1039/c3cc45623d
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H44 N3 O2, Cl, 2(H2 O)'
_chemical_formula_sum            'C22 H48 Cl N3 O4'
_chemical_formula_weight         454.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-09-05
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.420(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.83104(13)
_cell_length_b                   7.1526(2)
_cell_length_c                   38.7650(12)
_cell_measurement_reflns_used    3427
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      71.8150
_cell_measurement_theta_min      4.5330
_cell_volume                     1339.47(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean 10.4051
_diffrn_measured_fraction_theta_full 0.9931
_diffrn_measured_fraction_theta_max 0.9931
_diffrn_measurement_details
;
  1 omega -120.00  -83.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.3687  -99.0000 -120.0000 37

  2 omega -118.00  -85.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.3687  -99.0000   90.0000 33

  3 omega   67.00  120.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3687  178.0000  120.0000 53

  4 omega  -33.00   -7.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.5000   30.0000 -120.0000 26

  5 omega  -41.00  -16.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.5000   37.0000    0.0000 25

  6 omega  117.00  169.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  111.0000 -180.0000 52

  7 omega   26.00   81.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  -94.0000  -30.0000 55

  8 omega   26.00   95.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  -45.0000  150.0000 69

  9 omega   59.00   85.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  -30.0000 -180.0000 26

 10 omega   43.00   98.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  -45.0000   60.0000 55

 11 omega -128.00    3.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.3687  -77.0000  -60.0000 131

 12 omega -121.00    0.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.3687  -57.0000  120.0000 121

 13 omega   20.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222   15.0000 -120.0000 158

 14 omega   73.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222   61.0000   90.0000 105

 15 omega   19.00   93.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  -94.0000  120.0000 74

 16 omega   20.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222   15.0000   30.0000 158
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0323820000
_diffrn_orient_matrix_UB_12      0.0618048000
_diffrn_orient_matrix_UB_13      -0.0378990000
_diffrn_orient_matrix_UB_21      -0.1466031000
_diffrn_orient_matrix_UB_22      -0.1857596000
_diffrn_orient_matrix_UB_23      -0.0085106000
_diffrn_orient_matrix_UB_31      -0.2813490000
_diffrn_orient_matrix_UB_32      0.0896518000
_diffrn_orient_matrix_UB_33      0.0084582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            7253
_diffrn_reflns_theta_full        65.49
_diffrn_reflns_theta_max         65.49
_diffrn_reflns_theta_min         4.56
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.533
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4335
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0495
_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^)+(0.1398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                3869
_reflns_number_total             4335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45623d.txt
_cod_data_source_block           str1509
_cod_database_code               7110003
_chemical_oxdiff_formula         'C22 H44 N3 O2 Cl'
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97