#------------------------------------------------------------------------------
#$Date: 2023-06-06 08:33:58 +0300 (Tue, 06 Jun 2023) $
#$Revision: 284382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/27/2022751.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022751
loop_
_publ_author_name
'Näther, Christian'
'Mangelsen, Sebastian'
'Boeckmann, Jan'
_publ_section_title
;
 Synthesis, crystal structure and thermal decomposition pathway of
 bis-(iso-seleno-cyanato-κN)tetra-kis-(pyridine-κN)manganese(II).
;
_journal_coeditor_code           HB8063
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              482
_journal_page_last               487
_journal_paper_doi               10.1107/S2056989023003535
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Mn (N C Se)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C22 H20 Mn N6 Se2'
_chemical_formula_sum            'C22 H20 Mn N6 Se2'
_chemical_formula_weight         581.30
_chemical_name_systematic
;
Bis(isoselenocyanato-κN)tetrakis(pyridine-κN)manganese(II)
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 108.608(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5335(9)
_cell_length_b                   13.4331(8)
_cell_length_c                   15.1300(12)
_cell_measurement_reflns_used    8352
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.39
_cell_volume                     2414.2(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8352
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.388
_exptl_absorpt_coefficient_mu    3.583
_exptl_absorpt_correction_T_max  0.6777
_exptl_absorpt_correction_T_min  0.3319
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.588
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0425
_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/[σ²(Fo²)+(0.0376P)²+6.3344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                2124
_reflns_number_total             2636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb8063sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022751.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022751
_cod_database_fobs_code          2022751
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.750000 0.750000 0.500000 0.01953(15) Uani d 1 . .
N N11 0.6262(2) 0.6231(2) 0.43418(18) 0.0238(6) Uani d 1 . .
C C11 0.6575(3) 0.5279(3) 0.4461(2) 0.0318(8) Uani d 1 . .
H H11 0.734043 0.513251 0.479058 0.038 Uiso calc 1 . .
C C12 0.5845(3) 0.4496(3) 0.4129(3) 0.0406(9) Uani d 1 . .
H H12 0.610081 0.382797 0.423720 0.049 Uiso calc 1 . .
C C13 0.4740(3) 0.4701(3) 0.3639(3) 0.0454(10) Uani d 1 . .
H H13 0.421823 0.417644 0.340179 0.054 Uiso calc 1 . .
C C14 0.4403(3) 0.5677(3) 0.3500(3) 0.0480(11) Uani d 1 . .
H H14 0.364597 0.583892 0.315879 0.058 Uiso calc 1 . .
C C15 0.5183(3) 0.6422(3) 0.3864(3) 0.0347(8) Uani d 1 . .
H H15 0.494330 0.709602 0.376995 0.042 Uiso calc 1 . .
N N21 0.7901(2) 0.6823(2) 0.64791(18) 0.0222(5) Uani d 1 . .
C C21 0.7567(3) 0.7256(3) 0.7149(2) 0.0284(7) Uani d 1 . .
H H21 0.717815 0.787259 0.701489 0.034 Uiso calc 1 . .
C C22 0.7765(3) 0.6842(3) 0.8025(2) 0.0356(8) Uani d 1 . .
H H22 0.752223 0.717571 0.848060 0.043 Uiso calc 1 . .
C C23 0.8319(3) 0.5938(3) 0.8230(2) 0.0322(8) Uani d 1 . .
H H23 0.846555 0.564051 0.882662 0.039 Uiso calc 1 . .
C C24 0.8654(3) 0.5481(3) 0.7544(2) 0.0303(7) Uani d 1 . .
H H24 0.902487 0.485410 0.765582 0.036 Uiso calc 1 . .
C C25 0.8441(3) 0.5951(3) 0.6690(2) 0.0268(7) Uani d 1 . .
H H25 0.869203 0.563732 0.622887 0.032 Uiso calc 1 . .
Se Se1 0.41161(3) 0.84748(3) 0.58422(3) 0.03339(12) Uani d 1 . .
C C1 0.5323(3) 0.8406(2) 0.5460(2) 0.0220(6) Uani d 1 . .
N N1 0.6105(2) 0.8349(2) 0.5213(2) 0.0291(6) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Mn1 N1 7_666 . 180.00(15) n
N1 Mn1 N11 7_666 7_666 89.41(10) ?
N1 Mn1 N11 . 7_666 90.59(10) y
N1 Mn1 N11 7_666 . 90.59(10) ?
N1 Mn1 N11 . . 89.41(10) y
N11 Mn1 N11 7_666 . 180.0 ?
N1 Mn1 N21 7_666 . 90.02(10) y
N1 Mn1 N21 . . 89.98(10) y
N11 Mn1 N21 7_666 . 87.97(9) ?
N11 Mn1 N21 . . 92.03(9) y
N1 Mn1 N21 7_666 7_666 89.98(10) ?
N1 Mn1 N21 . 7_666 90.02(10) ?
N11 Mn1 N21 7_666 7_666 92.03(9) ?
N11 Mn1 N21 . 7_666 87.97(9) y
N21 Mn1 N21 . 7_666 180.0 n
C11 N11 C15 . . 117.4(3) ?
C11 N11 Mn1 . . 121.5(2) ?
C15 N11 Mn1 . . 121.0(2) ?
N11 C11 C12 . . 123.3(3) ?
N11 C11 H11 . . 118.3 ?
C12 C11 H11 . . 118.3 ?
C13 C12 C11 . . 118.8(4) ?
C13 C12 H12 . . 120.6 ?
C11 C12 H12 . . 120.6 ?
C14 C13 C12 . . 118.7(3) ?
C14 C13 H13 . . 120.6 ?
C12 C13 H13 . . 120.6 ?
C13 C14 C15 . . 119.1(4) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
N11 C15 C14 . . 122.6(4) ?
N11 C15 H15 . . 118.7 ?
C14 C15 H15 . . 118.7 ?
C25 N21 C21 . . 117.0(3) ?
C25 N21 Mn1 . . 120.7(2) ?
C21 N21 Mn1 . . 122.3(2) ?
N21 C21 C22 . . 122.9(3) ?
N21 C21 H21 . . 118.5 ?
C22 C21 H21 . . 118.5 ?
C21 C22 C23 . . 119.4(3) ?
C21 C22 H22 . . 120.3 ?
C23 C22 H22 . . 120.3 ?
C24 C23 C22 . . 118.2(3) ?
C24 C23 H23 . . 120.9 ?
C22 C23 H23 . . 120.9 ?
C23 C24 C25 . . 118.9(3) ?
C23 C24 H24 . . 120.5 ?
C25 C24 H24 . . 120.5 ?
N21 C25 C24 . . 123.6(3) ?
N21 C25 H25 . . 118.2 ?
C24 C25 H25 . . 118.2 ?
N1 C1 Se1 . . 179.1(3) y
C1 N1 Mn1 . . 151.4(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N1 7_666 2.196(3) ?
Mn1 N1 . 2.196(3) y
Mn1 N11 7_666 2.307(3) ?
Mn1 N11 . 2.307(3) y
Mn1 N21 . 2.317(3) y
Mn1 N21 7_666 2.317(3) ?
N11 C11 . 1.332(4) ?
N11 C15 . 1.339(4) ?
C11 C12 . 1.379(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.374(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.373(6) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.384(5) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
N21 C25 . 1.340(4) ?
N21 C21 . 1.346(4) ?
C21 C22 . 1.384(5) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.384(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.383(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.385(5) ?
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
Se1 C1 . 1.786(3) ?
C1 N1 . 1.157(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12 H12 Se1 5_666 0.95 3.10 3.992(4) 156 yes
C22 H22 Se1 2_656 0.95 3.11 3.986(4) 155 yes
C25 H25 Se1 3_545 0.95 3.04 3.757(3) 133 yes
C25 H25 N1 7_666 0.95 2.65 3.247(4) 121 yes
