#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:09:45 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/17/7121733.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_7121733
loop_
_publ_author_name
'Hanke, Felix'
'Pugh, Chloe J.'
'Kay, Ellis F.'
'Taylor, Joshua B.'
'Todd, Stephen M.'
'Robertson, Craig M.'
'Slater, Benjamin J.'
'Steiner, Alexander'
_publ_section_title
;
 The simplest supramolecular helix.
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6012
_journal_page_last               6015
_journal_paper_doi               10.1039/c8cc03295e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C6 H15 N'
_chemical_formula_sum            'C6 H15 N'
_chemical_formula_weight         101.19
_chemical_name_common            diisopropylamine
_chemical_name_systematic        diisopropylamine
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_block_doi                 10.5517/ccdc.csd.cc1z9pvt
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-28 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.794(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.527(8)
_cell_length_b                   7.293(4)
_cell_length_c                   14.148(6)
_cell_measurement_reflns_used    2063
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.603
_cell_measurement_theta_min      5.801
_cell_volume                     1449.2(13)
_computing_cell_refinement       'Bruker Apex'
_computing_data_collection       'Bruker Apex'
_computing_data_reduction        'Bruker Apex'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6124
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         2.900
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.927
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             464
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_rad          0.25
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1359
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0375
_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)+(0.0383P)²+0.7493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1108
_reflns_number_total             1359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc03295e2.cif
_cod_data_source_block           DiIsoProAmine_30s_0m
_cod_depositor_comments
'Adding full bibliography for 7121726--7121736.cif.'
_cod_original_cell_volume        1449.4(12)
_cod_database_code               7121733
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
N1 N 0.07016(7) 0.01136(13) 0.36988(8) 0.0222(3) Uani 1 1 d D . .
H1A H 0.0336(14) 0.006(3) 0.3129(14) 0.010(4) Uiso 0.487(18) 1 d D U P
H1B H 0.0367(14) -0.048(3) 0.3986(15) 0.010(4) Uiso 0.513(18) 1 d D U P
C1 C 0.07850(7) 0.20185(14) 0.40561(8) 0.0209(3) Uani 1 1 d . . .
H1 H 0.1186 0.2719 0.3702 0.025 Uiso 1 1 calc R U .
C2 C -0.02093(8) 0.28654(16) 0.38107(9) 0.0266(3) Uani 1 1 d . . .
H2A H -0.0486 0.2813 0.3103 0.040 Uiso 1 1 calc R U .
H2B H -0.0166 0.4146 0.4027 0.040 Uiso 1 1 calc R U .
H2C H -0.0614 0.2181 0.4145 0.040 Uiso 1 1 calc R U .
C3 C 0.12406(8) 0.21576(16) 0.51502(9) 0.0288(3) Uani 1 1 d . . .
H3A H 0.0845 0.1508 0.5509 0.043 Uiso 1 1 calc R U .
H3B H 0.1294 0.3450 0.5346 0.043 Uiso 1 1 calc R U .
H3C H 0.1876 0.1604 0.5300 0.043 Uiso 1 1 calc R U .
C4 C 0.15993(8) -0.08684(14) 0.37409(9) 0.0234(3) Uani 1 1 d . . .
H4 H 0.2038 -0.0682 0.4404 0.028 Uiso 1 1 calc R U .
C5 C 0.20909(8) -0.01723(16) 0.29781(9) 0.0267(3) Uani 1 1 d . . .
H5A H 0.1682 -0.0402 0.2322 0.040 Uiso 1 1 calc R U .
H5B H 0.2698 -0.0815 0.3055 0.040 Uiso 1 1 calc R U .
H5C H 0.2208 0.1147 0.3067 0.040 Uiso 1 1 calc R U .
C6 C 0.13827(10) -0.29084(16) 0.35993(11) 0.0378(4) Uani 1 1 d . . .
H6A H 0.1092 -0.3345 0.4111 0.057 Uiso 1 1 calc R U .
H6B H 0.1975 -0.3582 0.3639 0.057 Uiso 1 1 calc R U .
H6C H 0.0942 -0.3111 0.2957 0.057 Uiso 1 1 calc R U .
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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8CC03295E 2018
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 N1 C4 116.71(9)
N1 C1 C3 112.82(9)
N1 C1 C2 108.26(9)
C3 C1 C2 110.14(9)
N1 C4 C6 108.54(9)
N1 C4 C5 112.24(10)
C6 C4 C5 110.51(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.4728(15)
N1 C4 1.4757(15)
C1 C3 1.5237(18)
C1 C2 1.5272(16)
C4 C6 1.5233(17)
C4 C5 1.5251(17)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A N1 0.845(18) 2.641(19) 3.483(3) 175(2) 2
