An Organometallic Strategy for Assembling Atomically Precise Hybrid Nanomaterials.
Stauber, Julia M.; Qian, Elaine Anne; Han, Yanxiao; Rheingold, Arnold L.; Král, Petr; Fujita, Daishi; Spokoyny, Alexander M.; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b10770

data_4133804
_publ_section_title
;
 An Organometallic Strategy for Assembling Atomically Precise Hybrid
 Nanomaterials.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10770
_journal_year                    2019
_chemical_formula_moiety         'C84 H72 B12 I12 O12'
_chemical_formula_sum            'C84 H72 B12 I12 O12'
_chemical_formula_weight         2925.93
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_cell_angle_alpha                113.864(3)
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_cell_length_a                   10.6995(10)
_cell_length_b                   15.7093(14)
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_cell_measurement_temperature    100
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_cell_measurement_theta_min      2.301
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
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_diffrn_detector                 'Bruker APEX-II CCD'
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_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0484
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_min         2.056
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0970 before and 0.0451 after correction. The Ratio of minimum to maximum transmission is 0.6385. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.4034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                6705
_reflns_number_total             8477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b10770_si_002.cif
_cod_data_source_block           spok118_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4133804
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.737
_shelx_estimated_absorpt_t_min   0.347
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C22(H22A,H22B), C29(H29A,H29B),
 C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39), C41(H41), C42(H42)
;
_shelx_res_checksum              8275
_shelx_hkl_checksum              42165
_olex2_submission_special_instructions 'No special instructions were received'