A comparison of the isostructural [Co(NH<sub>3</sub>)<sub>5</sub>NO<sub>2</sub>]XNO<sub>3</sub> and [Co(NH<sub>3</sub>)<sub>5</sub>ONO]XNO<sub>3</sub>, X = Cl<sup>-</sup> or Br<sup>-</sup> in relation to nitro-nitrito linkage isomerization and photomechanical effects.
Kalinina, Polina P.; Marchuk, Alexander S.; Sahoo, Subash; Zakharov, Boris A.; Boldyreva, Elena V.; Acta crystallographica Section B, Structural science, crystal engineering and materials 80 (2024) –; doi:10.1107/S2052520624002816

data_2312481
_publ_section_title
;
 A comparison of the isostructural
 [Co(NH<sub>3</sub>)<sub>5</sub>NO<sub>2</sub>]XNO<sub>3</sub> and
 [Co(NH<sub>3</sub>)<sub>5</sub>ONO]XNO<sub>3</sub>, X = Cl<sup>-</sup> or
 Br<sup>-</sup> in relation to nitro-nitrito linkage isomerization and
 photomechanical effects.
;
_journal_coeditor_code           LO5122SUP1
_journal_issue                   3
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520624002816
_journal_volume                  80
_journal_year                    2024
_chemical_formula_moiety         'Co H15 N6 O2, N O3, Br'
_chemical_formula_sum            'Br Co H15 N7 O5'
_chemical_formula_weight         332.03
_chemical_name_common            nitro-pentaammine-Co(III)-bromide-nitrate
_chemical_name_systematic        nitro-pentaammine-Co(III)-bromide-nitrate
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0056(5)
_cell_length_b                   7.4101(3)
_cell_length_c                   9.6803(4)
_cell_measurement_reflns_used    4090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3300
_cell_measurement_theta_min      2.5310
_cell_volume                     1076.38(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7486
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.504
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    5.321
_exptl_absorpt_correction_T_max  0.08458
_exptl_absorpt_correction_T_min  0.06272
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+2.9127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1013
_reflns_number_total             1190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lo5122sup1.cif
_cod_data_source_block           NO2-form
_cod_original_cell_volume        1076.39(7)
_cod_database_code               2312481
_shelx_shelxl_version_number     2019/3
_oxdiff_exptl_absorpt_empirical_full_min 0.378
_oxdiff_exptl_absorpt_empirical_full_max 18.800
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              21949
_shelx_hkl_checksum              9592
_cod_database_fobs_code 2312481