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_1548316
_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_moiety         C61H141N7S18O99K8Mo18
_chemical_formula_sum            'C61 H141 K8 Mo18 N7 O99 S18'
_chemical_formula_weight         5173.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 113.034(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   38.4463(12)
_cell_measurement_reflns_used    7773
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.17
_cell_volume                     18470.3(10)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    Diamond
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_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II Quasar CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0812
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_diffrn_reflns_point_group_measured_fraction_full 0.493
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_diffrn_reflns_theta_min         1.881
_diffrn_source                   'Fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.883
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    none
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_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0711
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+700.4217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2152
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11222
_reflns_number_total             16480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms4715-s8.cif
_cod_data_source_block           shelx
_cod_database_code               1548316
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.937
_shelxl_version_number           2013-4
_shelx_res_checksum              72665
_shelx_hkl_checksum              2023