Investigation of nitro–nitrito photoisomerization: crystal structures of <i>trans</i>-{2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(pyridine/4-methylpyridine)nitrocobalt(III)
Ohba, Shigeru; Tsuchimoto, Masanobu; Yamada, Naoki; Acta Crystallographica Section E 74 (2018) 1759–1763; doi:10.1107/S2056989018015487

data_2242729
_publ_section_title
;
 Investigation of nitro--nitrito photoisomerization: crystal structures of
 <i>trans</i>-{2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(pyridine/4-methylpyridine)nitrocobalt(III)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1759
_journal_page_last               1763
_journal_paper_doi               10.1107/S2056989018015487
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Co (C16 H14 N2 O2) (N O2) (C6 H7 N)]'
_chemical_formula_moiety         'C22 H21 Co N4 O4'
_chemical_formula_structural     '(Co (C16 H14 N2 O2) (N O2) (C6 H7 N))'
_chemical_formula_sum            'C22 H21 Co N4 O4'
_chemical_formula_weight         464.36
_chemical_name_systematic
<i>trans</i>-{2,2'-[Ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(4-methylpyridine-\k<i>N</i>)(nitro-\k<i>N</i>)cobalt(III)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.4760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7430(4)
_cell_length_b                   18.0136(6)
_cell_length_c                   12.8488(5)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    301
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.46
_cell_volume                     2162.45(14)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008) and
CAVITY (Ohashi <i>et al.</i>, 1981)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014  (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      301
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23719
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.908
_diffrn_reflns_theta_min         2.003
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0929P)^2^+3.2082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                3793
_reflns_number_total             5114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7784sup1.cif
_cod_data_source_block           II
_cod_database_code               2242729
_cod_database_fobs_code          2242729
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.944
_shelx_hkl_checksum              71961
_shelx_res_checksum              29777