Pressure-induced single-crystal-to-single-crystal nitrite ligand isomerisation accompanied by a piezochromic effect.
Potempa, Kinga; Paliwoda, Damian; Jarzembska, Katarzyna N.; Kamiński, Radosław; Krówczyński, Adam; Borowski, Patryk; Hanfland, Michael; Chemical communications (Cambridge, England) 60 (2024) 9194–9197; doi:10.1039/d4cc02898h

data_7133389
_publ_section_title
;
 Pressure-induced single-crystal-to-single-crystal nitrite ligand
 isomerisation accompanied by a piezochromic effect.
;
_journal_issue                   69
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9194
_journal_page_last               9197
_journal_paper_doi               10.1039/d4cc02898h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C15 H16 N6 Ni O4'
_chemical_formula_sum            'C15 H16 N6 Ni O4'
_chemical_formula_weight         403.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-02 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.559(3)
_cell_length_b                   9.666(2)
_cell_length_c                   13.263(3)
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.97
_cell_measurement_theta_min      2.64
_cell_volume                     1620.1(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.0026
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4635
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.556
_diffrn_reflns_theta_min         2.653
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0331P)^2^+1.4559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2316
_reflns_number_total             2635
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02898h2.cif
_cod_data_source_block           Ni-diONO-100K-I-LT
_cod_depositor_comments
'Adding full bibliography for 7133389--7133407.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7133389
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52812
_shelx_hkl_checksum              45486