Unusual linkage photoisomerization in [Co(NH3)2NO2]2I3Cl single crystals
Kalinina, Polina P.; Zakharov, Boris A.; CrystEngComm 26 (2024) 4958–4963; doi:10.1039/D4CE00734D

data_7249293
_publ_section_title
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 Unusual linkage photoisomerization in [Co(NH3)2NO2]2I3Cl single crystals
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              4958
_journal_page_last               4963
_journal_paper_doi               10.1039/D4CE00734D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '2(Co H15 N6 O2), 3(I), Cl'
_chemical_formula_sum            'Cl Co2 H30 I3 N12 O4'
_chemical_formula_weight         796.37
_chemical_name_common
di-pentaamminenitrocobalt(III)tri-iodidechloride
_chemical_name_systematic
di-pentaamminenitrocobalt(III)tri-iodidechloride
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-10 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                72.667(3)
_cell_angle_beta                 88.833(3)
_cell_angle_gamma                82.125(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1840(3)
_cell_length_b                   12.5765(4)
_cell_length_c                   12.7925(4)
_cell_measurement_reflns_used    6667
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3140
_cell_measurement_theta_min      2.7130
_cell_volume                     1092.65(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9443
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         1.712
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37804
_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            orange
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0300P)^2^+2.6335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3761
_reflns_number_total             4424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00734d2.cif
_cod_data_source_block           '[Co(NH3)5NO2]2I3Cl'
_cod_depositor_comments
'Adding full bibliography for 7249292--7249293.cif.'
_cod_original_cell_volume        1092.64(6)
_cod_database_code               7249293
_shelx_shelxl_version_number     2019/3
_oxdiff_exptl_absorpt_empirical_full_min 0.675
_oxdiff_exptl_absorpt_empirical_full_max 2.088
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              43161
_shelx_hkl_checksum              41335