Formation of functional super-helical assemblies by constrained single heptad repeat
Sudipta Mondal; Lihi Adler-Abramovich; Ayala Lampel; Yaron Bram; Sophia Lipstman; Ehud Gazit; Nature Communications 6 (2015) 8615–; doi:10.1038/ncomms9615

data_1548234
_publ_section_title
;
 Formation of functional super-helical assemblies by constrained single
 heptad repeat
;
_journal_name_full               'Nature Communications'
_journal_page_first              8615
_journal_paper_doi               10.1038/ncomms9615
_journal_volume                  6
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C36 H51 N7 O10, 5.7(H2 O)'
_chemical_formula_sum            'C36 H60 N7 O15.7'
_chemical_formula_weight         842.10
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.2260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9071(2)
_cell_length_b                   39.9588(10)
_cell_length_c                   13.1061(4)
_cell_measurement_reflns_used    130
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      1.646
_cell_volume                     4404.5(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36591
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.646
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1802.4
_exptl_crystal_size_max          0.491
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.172
_exptl_transmission_factor_max   0.983
_exptl_transmission_factor_min   0.953
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(07)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         15958
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+2.4100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1113
_reflns_Friedel_coverage         0.970
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                15629
_reflns_number_total             15958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms9615-s2.cif
_cod_data_source_block           ug6
_cod_depositor_comments
;

2019-07-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1684.21
_cod_original_formula_moiety         '2(C36 H51 N7 O10), 9(H2 O), 2.4(O)'
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C72 H120 N14 O31.40'
_cod_database_code               1548234
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2013-3
_shelx_res_checksum              54051
_shelx_hkl_checksum              16141