#------------------------------------------------------------------------------
#$Date: 2016-03-04 10:51:39 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177367 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/27/1542717.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_1542717
loop_
_publ_author_name
'Li, Xuesong'
'Qi, Ting'
'Srinivas, Kolupula'
'Massip, Stéphane'
'Maurizot, Victor'
'Huc, Ivan'
_publ_section_title
;
 Synthesis and Multibromination of Nanosized Helical Aromatic Amide
 Foldamers via Segment-Doubling Condensation.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1044
_journal_paper_doi               10.1021/acs.orglett.6b00165
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C699.6 H691.6 Br14 Cl64.8 N96 O101'
_chemical_formula_weight         15476.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.60(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   59.250(12)
_cell_length_b                   37.630(8)
_cell_length_c                   38.830(8)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.023
_cell_measurement_theta_min      0.854
_cell_volume                     83779(3)
_computing_cell_refinement       'XDS Package (Kabsch, 2010)'
_computing_data_collection       'ADSC version: Quantum'
_computing_data_reduction        'XDS Package (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'ADSC Q315r CCD detector'
_diffrn_measurement_method       phi-scan
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.855
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_laue_measured_fraction_full 0.955
_diffrn_reflns_laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            226606
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        24.023
_diffrn_reflns_theta_max         24.023
_diffrn_reflns_theta_min         0.854
_diffrn_source                   'PROXIMA 1 beamline'
_exptl_absorpt_coefficient_mu    1.542
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       plate
_exptl_crystal_F_000             31843
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8418
_refine_ls_number_reflns         72317
_refine_ls_number_restraints     9570
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1520P)²+3.5640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2543
_refine_ls_wR_factor_ref         0.2792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39346
_reflns_number_total             72317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol6b00165_si_003.cif
_cod_data_source_block           sk48b
_cod_original_cell_volume        83780(31)
_cod_original_formula_sum        'C699.60 H691.60 Br14 Cl64.80 N96 O101'
_cod_database_code               1542717
_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.
;
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.970
