#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:54:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178796 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/50/4105086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4105086
loop_
_publ_author_name
'Kyoung Taek Kim'
'Jeroen J. L. M. Cornelissen'
'Roeland J. M. Nolte'
'Jan C. M. van Hest'
_publ_contact_author
;
        J.M.M. Smits
        Molecular Materials Department
        Institute for Molecules and Materials
        Radboud University Nijmegen
        Toernooiveld 1
        6525 ED  Nijmegen
        The Netherlands
;
_publ_contact_author_email       J.Smits@science.ru.nl
_publ_contact_author_fax         '031 024 3553450'
_publ_contact_author_phone       '031 024 3652842'
_publ_section_title
;
 Polymeric Monosaccharide Receptors Responsive at Neutral pH
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13908
_journal_page_last               13909
_journal_paper_doi               10.1021/ja905652w
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C17 H26 B N O2'
_chemical_formula_weight         287.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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             2006-07-27
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                90.00
_cell_angle_beta                 89.877(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5161(5)
_cell_length_b                   10.3189(5)
_cell_length_c                   10.7196(8)
_cell_measurement_reflns_used    204
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.710
_cell_volume                     831.39(9)
_computing_data_collection
;
Nonius "Collect" program suite (Nonius, 1999)
;
_computing_data_reduction
;
Nonius "EvalCCD" program suite (Duisenberg, 1998)
;
_computing_molecular_graphics
;
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
;
_diffrn_ambient_temperature      208(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'area detector φ and ω scan'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19456
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       'rough fragment'
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_Flack   -1.1(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.106
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3782
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0420
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_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/[σ²(Fo²)+(0.0411P)²+0.1110P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0891
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_obs         0.0849
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                3307
_reflns_number_observed          3307
_reflns_number_total             3782
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905652w_si_002.cif
_cod_data_source_block           KTC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (23 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4105086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.21516(15) 0.64456(10) 0.21946(10) 0.0285(3) Uani 1 d .
O2 O 0.05932(14) 0.46543(10) 0.29002(9) 0.0267(2) Uani 1 d .
N1 N -0.03988(18) 0.69791(12) 0.36569(12) 0.0264(3) Uani 1 d .
B1 B 0.1275(2) 0.58954(16) 0.32599(17) 0.0242(4) Uani 1 d .
C1 C 0.2301(2) 0.59858(14) 0.45707(14) 0.0237(3) Uani 1 d .
C2 C 0.1882(2) 0.71220(14) 0.51985(14) 0.0256(3) Uani 1 d .
C3 C 0.2661(2) 0.74431(15) 0.63232(15) 0.0301(4) Uani 1 d .
H3 H 0.2375 0.8227 0.6723 0.036 Uiso 1 calc R
C4 C 0.3869(2) 0.65939(15) 0.68533(15) 0.0293(4) Uani 1 d .
H4 H 0.4411 0.6809 0.7615 0.035 Uiso 1 calc R
C5 C 0.4293(2) 0.54226(14) 0.62731(14) 0.0247(3) Uani 1 d .
C6 C 0.3512(2) 0.51451(14) 0.51290(14) 0.0246(3) Uani 1 d .
H6 H 0.3809 0.4368 0.4721 0.030 Uiso 1 calc R
C7 C 0.2558(2) 0.54052(16) 0.13537(15) 0.0296(4) Uani 1 d .
C8 C 0.1055(2) 0.44075(15) 0.16180(14) 0.0292(3) Uani 1 d .
C9 C 0.4405(2) 0.49030(18) 0.16660(19) 0.0413(4) Uani 1 d .
H9A H 0.5256 0.5607 0.1608 0.062 Uiso 1 calc R
H9B H 0.4730 0.4225 0.1082 0.062 Uiso 1 calc R
H9C H 0.4406 0.4557 0.2507 0.062 Uiso 1 calc R
C10 C 0.2576(3) 0.5952(2) 0.00334(17) 0.0460(5) Uani 1 d .
H10A H 0.1451 0.6377 -0.0134 0.069 Uiso 1 calc R
H10B H 0.2753 0.5253 -0.0559 0.069 Uiso 1 calc R
H10C H 0.3537 0.6575 -0.0047 0.069 Uiso 1 calc R
C11 C 0.1616(3) 0.29937(17) 0.15254(19) 0.0417(4) Uani 1 d .
H11A H 0.2544 0.2820 0.2130 0.062 Uiso 1 calc R
H11B H 0.2060 0.2819 0.0692 0.062 Uiso 1 calc R
H11C H 0.0600 0.2441 0.1695 0.062 Uiso 1 calc R
C12 C -0.0597(2) 0.4614(2) 0.08179(16) 0.0411(4) Uani 1 d .
H12A H -0.1561 0.4081 0.1133 0.062 Uiso 1 calc R
H12B H -0.0337 0.4373 -0.0038 0.062 Uiso 1 calc R
H12C H -0.0943 0.5519 0.0850 0.062 Uiso 1 calc R
C13 C 0.0509(2) 0.79099(14) 0.45187(15) 0.0285(4) Uani 1 d .
H13A H -0.0345 0.8288 0.5107 0.034 Uiso 1 calc R
H13B H 0.1075 0.8612 0.4046 0.034 Uiso 1 calc R
C14 C -0.1826(2) 0.62945(17) 0.43507(18) 0.0383(4) Uani 1 d .
H14A H -0.2727 0.6913 0.4608 0.057 Uiso 1 calc R
H14B H -0.1324 0.5879 0.5081 0.057 Uiso 1 calc R
H14C H -0.2360 0.5644 0.3816 0.057 Uiso 1 calc R
C15 C -0.1194(2) 0.76870(17) 0.26003(17) 0.0379(4) Uani 1 d .
H15A H -0.1908 0.7096 0.2107 0.057 Uiso 1 calc R
H15B H -0.0256 0.8049 0.2084 0.057 Uiso 1 calc R
H15C H -0.1941 0.8381 0.2915 0.057 Uiso 1 calc R
C16 C 0.5468(2) 0.44555(16) 0.68607(15) 0.0309(4) Uani 1 d .
H16 H 0.5646 0.3683 0.6413 0.037 Uiso 1 calc R
C17 C 0.6291(2) 0.45442(19) 0.79313(16) 0.0419(4) Uani 1 d .
H17A H 0.6163 0.5294 0.8421 0.050 Uiso 1 calc R
H17B H 0.7010 0.3858 0.8211 0.050 Uiso 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C7 O1 B1 107.51(12) y
B1 O2 C8 109.24(12) y
C15 N1 C14 109.09(14) y
C15 N1 C13 109.99(12) y
C14 N1 C13 109.04(13) y
C15 N1 B1 115.18(12) y
C14 N1 B1 109.82(12) y
C13 N1 B1 103.49(12) y
O2 B1 O1 107.67(13) y
O2 B1 C1 117.38(13) y
O1 B1 C1 116.92(13) y
O2 B1 N1 112.49(12) y
O1 B1 N1 105.77(12) y
C1 B1 N1 95.57(11) y
C2 C1 C6 117.74(14) y
C2 C1 B1 111.37(13) y
C6 C1 B1 130.88(13) y
C3 C2 C1 121.98(15) y
C3 C2 C13 125.86(13) y
C1 C2 C13 112.15(13) y
C2 C3 C4 119.06(14) y
C3 C4 C5 120.97(15) y
C6 C5 C4 118.33(15) y
C6 C5 C16 119.45(14) y
C4 C5 C16 122.15(15) y
C5 C6 C1 121.88(14) y
O1 C7 C9 108.07(14) y
O1 C7 C10 107.94(13) y
C9 C7 C10 108.94(15) y
O1 C7 C8 103.15(12) y
C9 C7 C8 113.45(14) y
C10 C7 C8 114.83(15) y
O2 C8 C11 107.34(13) y
O2 C8 C12 108.49(13) y
C11 C8 C12 108.83(14) y
O2 C8 C7 103.33(12) y
C11 C8 C7 114.97(14) y
C12 C8 C7 113.40(14) y
N1 C13 C2 105.44(12) y
C17 C16 C5 127.74(16) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 1.4343(19) y
O1 B1 1.434(2) y
O2 B1 1.432(2) y
O2 C8 1.4397(18) y
N1 C15 1.475(2) y
N1 C14 1.483(2) y
N1 C13 1.498(2) y
N1 B1 1.735(2) y
B1 C1 1.607(2) y
C1 C2 1.388(2) y
C1 C6 1.393(2) y
C2 C3 1.382(2) y
C2 C13 1.503(2) y
C3 C4 1.385(2) y
C4 C5 1.396(2) y
C5 C6 1.391(2) y
C5 C16 1.474(2) y
C7 C9 1.519(2) y
C7 C10 1.524(2) y
C7 C8 1.554(2) y
C8 C11 1.522(2) y
C8 C12 1.526(2) y
C16 C17 1.308(2) y
