Three Ways Isolable Carbenes Can Modulate Emission of NH-Containing Fluorophores.
Kieser, Jerod M.; Kinney, Zacharias J.; Gaffen, Joshua R.; Evariste, Sloane; Harrison, Alexandra M.; Rheingold, Arnold L.; Protasiewicz, John D.; Journal of the American Chemical Society 141 (2019) 12055–12063; doi:10.1021/jacs.9b04864

data_4128588
_publ_section_title
;
 Three Ways Isolable Carbenes Can Modulate Emission of NH-Containing
 Fluorophores.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12055
_journal_page_last               12063
_journal_paper_doi               10.1021/jacs.9b04864
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C35 H45 N3'
_chemical_formula_sum            'C35 H45 N3'
_chemical_formula_weight         507.74
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     direct
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Olex2 1.2-beta
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5479)
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_cell_angle_alpha                81.132(2)
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_cell_length_b                   11.9086(9)
_cell_length_c                   12.5098(9)
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.567
_cell_measurement_theta_min      2.210
_cell_volume                     1428.95(18)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
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_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
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_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20424
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.876
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
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_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0555 before and 0.0457 after correction. The Ratio of minimum to maximum transmission is 0.9427. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
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_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.4015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3871
_reflns_number_total             5019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b04864_si_004.cif
_cod_data_source_block           pro107_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/current/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4128588
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C30(H30), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C16(H16A,H16B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C2(H2), C3(H3), C4(H4), C26(H26), C27(H27), C10(H10),
 C13(H13), C25(H25), C11(H11), C12(H12)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C17(H17A,H17B,H17C), C21(H21A,H21B,
 H21C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C32(H32A,
 H32B,H32C)
;
_shelx_res_checksum              5217
_shelx_hkl_checksum              69822
_olex2_submission_special_instructions 'No special instructions were received'