Allosteric Regulation of Unidirectional Spring-like Motion of Double-Stranded Helicates.
Suzuki, Yoshimasa; Nakamura, Taiki; Iida, Hiroki; Ousaka, Naoki; Yashima, Eiji; Journal of the American Chemical Society 138 (2016) 4852–4859; doi:10.1021/jacs.6b00787

data_4130142
_publ_section_title
;
 Allosteric Regulation of Unidirectional Spring-like Motion of
 Double-Stranded Helicates.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4852
_journal_page_last               4859
_journal_paper_doi               10.1021/jacs.6b00787
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C122 H156 B2 N6 O12'
_chemical_formula_weight         1920.15
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.476(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.291(2)
_cell_length_b                   15.030(2)
_cell_length_c                   24.604(4)
_cell_measurement_reflns_used    16096
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.5670
_cell_measurement_theta_min      2.9980
_cell_volume                     5882.1(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Yadokari-XG 2009'
_computing_publication_material  'Yadokari-XG 2009'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.1342
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            49215
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9993
_exptl_absorpt_correction_T_min  0.9932
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.4(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         26180
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.1161
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?^2^(Fo^2^)+(0.1322P)^2^+1.6326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2697
_refine_ls_wR_factor_ref         0.3025
_reflns_number_gt                16994
_reflns_number_total             26180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b00787_si_002.cif
_cod_data_source_block           sy430x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5881.7(15)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4130142