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_4128590
_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         'C34 H44 N2'
_chemical_formula_sum            'C34 H44 N2'
_chemical_formula_weight         480.71
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Olex2 1.2-beta
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5479)
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_cell_length_c                   15.7400(12)
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_cell_measurement_theta_min      2.897
_cell_volume                     1372.13(14)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
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_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
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_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0449
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_theta_max         68.367
_diffrn_reflns_theta_min         2.898
_diffrn_source                   'Micro Focus Rotating Anode'
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'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0837 before and 0.0649 after correction. The Ratio of minimum to maximum transmission is 0.8409. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0708P)^2^+0.5009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             4924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b04864_si_003.cif
_cod_data_source_block           pro119_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               4128590
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.881
_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:
 C10(H10), C22(H22), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C25(H25), C30(H30), C3(H3), C4(H4), C5(H5), C24(H24), C27(H27),
 C26(H26), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C15(H15A,H15B,
 H15C), C21(H21A,H21B,H21C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C9(H9A,
 H9B,H9C)
;
_shelx_res_checksum              479
_shelx_hkl_checksum              25378
_olex2_submission_special_instructions 'No special instructions were received'