A proton-responsive ligand becomes a dimetal linker for multisubstrate assembly <i>via</i> nitrate deoxygenation.
Cabelof, Alyssa C.; Carta, Veronica; Caulton, Kenneth G.; Chemical communications (Cambridge, England) 57 (2021) 2780–2783; doi:10.1039/d0cc07886g

data_7127919
_publ_section_title
;
 A proton-responsive ligand becomes a dimetal linker for multisubstrate
 assembly <i>via</i> nitrate deoxygenation.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2780
_journal_page_last               2783
_journal_paper_doi               10.1039/d0cc07886g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C30 H24 N8 Ni2 O2'
_chemical_formula_sum            'C30 H24 N8 Ni2 O2'
_chemical_formula_weight         645.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2020-11-02 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
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_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_absorpt_correction_T_max  0.7456
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_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
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_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.397
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+1.3507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5159
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7127916--7127921.cif.'
_cod_original_cell_volume        2756.2(5)
_cod_database_code               7127919
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C4(H4), C3(H3), C23(H23), C20(H20), C13(H13), C15(H15),
 C29(H29), C11(H11), C18(H18), C14(H14), C12(H12), C26(H26), C19(H19), C28(H28),
  C30(H30), C27(H27)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              27263
_shelx_hkl_checksum              71495
_olex2_date_sample_data_collection 2019-07-18
_olex2_date_sample_submission    2019-08-18
_olex2_submission_original_sample_id AC2.097
_olex2_submission_special_instructions 'No special instructions were received'