An optically reversible room-temperature solid-state cobalt(iii) photoswitch based on nitro-to-nitrito linkage isomerism
Deresz, Krystyna A.; Kamiński, Radosław; Kutniewska, Sylwia E.; Krówczyński, Adam; Schaniel, Dominik; Jarzembska, Katarzyna N.; Chemical Communications 58 (2022) 13439–13442; doi:10.1039/D2CC05134F

data_7131029
_publ_section_title
;
 An optically reversible room-temperature solid-state cobalt(iii)
 photoswitch based on nitro-to-nitrito linkage isomerism
;
_journal_issue                   97
_journal_name_full               'Chemical Communications'
_journal_page_first              13439
_journal_page_last               13442
_journal_paper_doi               10.1039/D2CC05134F
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C7 H19 Co1 N6 O6'
_chemical_formula_sum            'C7 H19 Co N6 O6'
_chemical_formula_weight         342.21
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_update_record
;
2022-05-09 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7442(6)
_cell_length_b                   10.7342(5)
_cell_length_c                   9.7366(4)
_cell_measurement_reflns_used    3788
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.810
_cell_measurement_theta_min      4.08
_cell_volume                     1331.96(10)
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8689
_diffrn_reflns_theta_full        75.81
_diffrn_reflns_theta_max         75.81
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    10.482
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.7065
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.58
_refine_ls_abs_structure_details
'  1196 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.383(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.36
_refine_ls_goodness_of_fit_ref   2.25
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    87
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.0449
_refine_ls_shift/su_mean         0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                2273
_reflns_number_total             2771
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d2cc05134f2.cif
_cod_data_source_block           Co1_100K_dark
_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/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C7 H19 Co1 N6 O6'
_cod_database_code               7131029