Discovery of gigantic molecular nanostructures using a flow reaction array as a search engine
Hong-Ying Zang; Andreu Ruiz de la Oliva; Haralampos N. Miras; De-Liang Long; Roy T. McBurney; Leroy Cronin; Nature Communications 5 (2014) 3715–; doi:10.1038/ncomms4715

data_1548314
_publ_section_title
;
 Discovery of gigantic molecular nanostructures using a flow reaction
 array as a search engine
;
_journal_name_full               'Nature Communications'
_journal_page_first              3715
_journal_paper_doi               10.1038/ncomms4715
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C36 H246 I K11.5 Mo48 N3 Na0.5 O220 S36'
_chemical_formula_weight         10589.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.040(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.0429(7)
_cell_length_b                   29.3416(8)
_cell_length_c                   47.0393(13)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.40
_cell_volume                     35944.6(17)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_molecular_graphics    Diamond
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex II Quasar CCD'
_diffrn_measurement_method       '\w & \p scans'
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            247177
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         0.69
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.123
_exptl_absorpt_correction_T_max  0.8832
_exptl_absorpt_correction_T_min  0.7847
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             20448
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.82
_refine_diff_density_min         -1.07
_refine_diff_density_rms         0.22
_refine_ls_extinction_coef       0.000048(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3140
_refine_ls_number_reflns         67948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+295.1684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                51763
_reflns_number_total             67948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms4715-s6.cif
_cod_data_source_block           hz3541
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C36 H246 I K11.50 Mo48 N3 Na0.50 O220 S36'
_cod_database_code               1548314