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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/65/7106560.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7106560
loop_
_publ_author_name
'Jan Boeckmann'
'Christian Nather'
_publ_section_title
;
 Rational route to SCM materials based on 1-D cobalt selenocyanato
 coordination polymer
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7104
_journal_paper_doi               10.1039/c1cc12273h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C22 H20 Co N6 Se2'
_chemical_formula_sum            'C22 H20 Co N6 Se2'
_chemical_formula_weight         585.29
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.418(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5221(5)
_cell_length_b                   13.2875(7)
_cell_length_c                   15.2441(6)
_cell_measurement_reflns_used    18323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.30
_cell_volume                     2406.50(19)
_computing_cell_refinement       'X-Area (Stoe, 2008)'
_computing_data_collection       'X-Area (Stoe, 2008)'
_computing_data_reduction        'X-Area (Stoe, 2008)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18323
_diffrn_reflns_theta_full        26.79
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        NONE
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.759
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red32 (Stoe, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0307P)²+5.7260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                2123
_reflns_number_total             2568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12273h.txt
_cod_data_source_block           ta191
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7106560
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.7500 0.7500 0.5000 0.0421(2) Uani 1 2 d S . .
N11 N 0.6358(3) 0.6246(3) 0.4378(3) 0.0492(9) Uani 1 1 d . . .
C11 C 0.6687(4) 0.5291(4) 0.4484(4) 0.0630(13) Uani 1 1 d . . .
H11 H 0.7441 0.5159 0.4794 0.076 Uiso 1 1 calc R . .
C12 C 0.5985(6) 0.4490(4) 0.4164(5) 0.0782(17) Uani 1 1 d . . .
H12 H 0.6258 0.3835 0.4266 0.094 Uiso 1 1 calc R . .
C13 C 0.4877(6) 0.4667(5) 0.3692(5) 0.0820(19) Uani 1 1 d . . .
H13 H 0.4377 0.4140 0.3468 0.098 Uiso 1 1 calc R . .
C14 C 0.4526(5) 0.5648(5) 0.3561(5) 0.0845(19) Uani 1 1 d . . .
H14 H 0.3779 0.5796 0.3240 0.101 Uiso 1 1 calc R . .
C15 C 0.5281(4) 0.6412(4) 0.3905(4) 0.0655(14) Uani 1 1 d . . .
H15 H 0.5030 0.7073 0.3803 0.079 Uiso 1 1 calc R . .
N21 N 0.7880(3) 0.6872(3) 0.6409(3) 0.0477(9) Uani 1 1 d . . .
C21 C 0.7562(4) 0.7332(4) 0.7065(4) 0.0591(12) Uani 1 1 d . . .
H21 H 0.7196 0.7949 0.6929 0.071 Uiso 1 1 calc R . .
C22 C 0.7753(5) 0.6932(5) 0.7935(4) 0.0716(16) Uani 1 1 d . . .
H22 H 0.7514 0.7277 0.8370 0.086 Uiso 1 1 calc R . .
C23 C 0.8292(5) 0.6029(5) 0.8158(4) 0.0728(16) Uani 1 1 d . . .
H23 H 0.8428 0.5750 0.8743 0.087 Uiso 1 1 calc R . .
C24 C 0.8628(5) 0.5547(4) 0.7493(4) 0.0667(14) Uani 1 1 d . . .
H24 H 0.8990 0.4927 0.7615 0.080 Uiso 1 1 calc R . .
C25 C 0.8420(4) 0.5994(4) 0.6649(4) 0.0571(12) Uani 1 1 d . . .
H25 H 0.8670 0.5667 0.6211 0.069 Uiso 1 1 calc R . .
Se1 Se 0.41819(5) 0.85051(4) 0.58213(5) 0.0702(2) Uani 1 1 d . . .
C1 C 0.5368(4) 0.8380(3) 0.5427(3) 0.0446(10) Uani 1 1 d . . .
N1 N 0.6142(3) 0.8278(3) 0.5184(3) 0.0542(10) Uani 1 1 d . . .
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'
Co Co 0.3494 0.9721 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.0(2) 7_666 . ?
N1 Co1 N11 89.25(15) 7_666 7_666 ?
N1 Co1 N11 90.75(15) . 7_666 ?
N1 Co1 N11 90.75(15) 7_666 . ?
N1 Co1 N11 89.25(15) . . ?
N11 Co1 N11 180.0 7_666 . ?
N1 Co1 N21 89.50(15) 7_666 7_666 ?
N1 Co1 N21 90.50(15) . 7_666 ?
N11 Co1 N21 92.51(14) 7_666 7_666 ?
N11 Co1 N21 87.49(14) . 7_666 ?
N1 Co1 N21 90.50(15) 7_666 . ?
N1 Co1 N21 89.50(15) . . ?
N11 Co1 N21 87.49(14) 7_666 . ?
N11 Co1 N21 92.51(14) . . ?
N21 Co1 N21 180.00(9) 7_666 . ?
C11 N11 C15 116.4(4) . . ?
C11 N11 Co1 122.4(3) . . ?
C15 N11 Co1 121.1(3) . . ?
N11 C11 C12 124.1(5) . . ?
N11 C11 H11 117.9 . . ?
C12 C11 H11 117.9 . . ?
C13 C12 C11 119.0(6) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 117.8(5) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C13 C14 C15 119.8(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N11 C15 C14 122.8(6) . . ?
N11 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C21 N21 C25 116.0(4) . . ?
C21 N21 Co1 122.1(3) . . ?
C25 N21 Co1 121.9(3) . . ?
N21 C21 C22 122.8(5) . . ?
N21 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 117.9(5) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N21 C25 C24 124.4(5) . . ?
N21 C25 H25 117.8 . . ?
C24 C25 H25 117.8 . . ?
N1 C1 Se1 178.3(4) . . ?
C1 N1 Co1 155.4(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.083(4) 7_666 ?
Co1 N1 2.083(4) . ?
Co1 N11 2.205(4) 7_666 ?
Co1 N11 2.205(4) . ?
Co1 N21 2.212(4) 7_666 ?
Co1 N21 2.212(4) . ?
N11 C11 1.328(6) . ?
N11 C15 1.331(6) . ?
C11 C12 1.368(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
N21 C21 1.335(6) . ?
N21 C25 1.339(6) . ?
C21 C22 1.377(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
Se1 C1 1.777(4) . ?
C1 N1 1.150(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181960
