#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:38:09 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/10/7241005.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_7241005
loop_
_publ_author_name
'Maruthupandi, Mannarsamy'
'Prabusankar, Ganesan'
_publ_section_title
;
 Catalytically active coordination polymer with a tiny Zn2Se2 ring bridged
 by bis-selone
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              28950
_journal_page_last               28957
_journal_paper_doi               10.1039/D0RA04577B
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C22 H26 Br2 N4 O0.31 Se1.69 Zn'
_chemical_formula_sum            'C22 H26 Br2 N4 O0.31 Se1.69 Zn'
_chemical_formula_weight         710.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-07-07
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-08 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.499(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2917(5)
_cell_length_b                   9.4210(4)
_cell_length_c                   16.2331(5)
_cell_measurement_reflns_used    7787
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      28.8020
_cell_measurement_theta_min      3.3270
_cell_volume                     2639.53(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.01(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  50.00   0.50   12.00    --    3.60  38.00-180.00  156
  2  ω    -49.00  76.00   0.50   12.00    --    3.60   0.00 -60.00  250
  3  ω    -84.00 -56.00   0.50   12.00    --    3.60   0.00 -60.00   56
  4  ω    -50.00 -24.00   0.50   12.00    --   -3.90 -57.00-180.00   52
  5  ω    -47.00  25.00   0.50   12.00    --   -3.90 -57.00 -60.00  144
  6  ω    -93.00 -63.00   0.50   12.00    --   -3.90 -57.00 -60.00   60
  7  ω    -55.00 -30.00   0.50   12.00    --   -3.90 -77.00 150.00   50
  8  ω    -58.00  -2.00   0.50   12.00    --   -3.90 -82.00 -90.00  112
  9  ω    -20.00   5.00   0.50   12.00    --   -3.90 -77.00 150.00   50
 10  ω     -3.00  22.00   0.50   12.00    --   -3.90 -57.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20712
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.514
_exptl_absorpt_coefficient_mu    6.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       cube
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0328
_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)+(0.0187P)²+8.1663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2671
_reflns_number_total             3006
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra04577b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7241004--7241005.cif.'
_cod_database_code               7241005
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.499
_shelx_estimated_absorpt_t_min   0.432
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(O1)=1-FVAR(1)
 Sof(Se1)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.71031(2) 1.02376(4) 0.61750(2) 0.03727(11) Uani 1 1 d . . . . .
Zn1 Zn 0.750000 0.90109(5) 0.500000 0.02393(12) Uani 1 2 d S T P . .
N1 N 0.51681(14) 0.8125(3) 0.53308(15) 0.0293(5) Uani 1 1 d . . . . .
C1 C 0.58314(17) 0.7411(3) 0.52281(18) 0.0286(6) Uani 1 1 d . . . . .
N2 N 0.59349(13) 0.6453(3) 0.58414(14) 0.0257(5) Uani 1 1 d . . . . .
C2 C 0.53031(17) 0.6523(3) 0.63408(18) 0.0280(6) Uani 1 1 d . . . . .
C3 C 0.5095(2) 0.5726(4) 0.7012(2) 0.0389(8) Uani 1 1 d . . . . .
H3 H 0.541110 0.500497 0.723200 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4399(2) 0.6050(4) 0.7337(2) 0.0480(9) Uani 1 1 d . . . . .
H4 H 0.424093 0.552712 0.778246 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3923(2) 0.7140(4) 0.7017(2) 0.0445(9) Uani 1 1 d . . . . .
H5 H 0.346076 0.733340 0.725974 0.053 Uiso 1 1 calc R U . . .
C6 C 0.41230(18) 0.7934(4) 0.6351(2) 0.0382(8) Uani 1 1 d . . . . .
H6 H 0.380686 0.865815 0.613363 0.046 Uiso 1 1 calc R U . . .
C7 C 0.48259(17) 0.7595(3) 0.60193(18) 0.0294(6) Uani 1 1 d . . . . .
C8 C 0.48582(19) 0.9287(3) 0.4817(2) 0.0349(7) Uani 1 1 d . . . . .
H8A H 0.429651 0.925735 0.478875 0.042 Uiso 1 1 calc R U . . .
H8B H 0.502789 0.918608 0.426115 0.042 Uiso 1 1 calc R U . . .
C9 C 0.66108(19) 0.5487(3) 0.5947(2) 0.0346(7) Uani 1 1 d . . . . .
H9 H 0.697467 0.575944 0.553466 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6356(3) 0.3973(4) 0.5753(3) 0.0597(11) Uani 1 1 d . . . . .
H10A H 0.600287 0.366434 0.615113 0.090 Uiso 1 1 calc R U . . .
H10B H 0.680057 0.336125 0.577596 0.090 Uiso 1 1 calc R U . . .
H10C H 0.610238 0.393620 0.521074 0.090 Uiso 1 1 calc R U . . .
C11 C 0.7023(2) 0.5690(5) 0.6785(2) 0.0495(9) Uani 1 1 d . . . . .
H11A H 0.713975 0.667786 0.686832 0.074 Uiso 1 1 calc R U . . .
H11B H 0.749479 0.515169 0.681644 0.074 Uiso 1 1 calc R U . . .
H11C H 0.669514 0.537031 0.720454 0.074 Uiso 1 1 calc R U . . .
Se1 Se 0.64120(2) 0.76302(4) 0.43120(2) 0.02544(14) Uani 0.845(2) 1 d . . P A 1
O1 O 0.6543(7) 0.7881(14) 0.4806(10) 0.024(3) Uiso 0.155(2) 1 d . . P A 2
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'
Br Br -0.2901 2.4595 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
Br1 Zn1 Br1 121.56(3) . 2_656 ?
Br1 Zn1 Se1 98.141(11) 2_656 . ?
Br1 Zn1 Se1 111.563(12) 2_656 2_656 ?
Br1 Zn1 Se1 111.562(12) . . ?
Br1 Zn1 Se1 98.141(11) . 2_656 ?
Se1 Zn1 Se1 117.14(3) . 2_656 ?
O1 Zn1 Br1 96.3(4) . . ?
O1 Zn1 Br1 114.6(4) 2_656 . ?
O1 Zn1 O1 114.8(7) 2_656 . ?
C1 N1 C7 109.1(2) . . ?
C1 N1 C8 126.1(3) . . ?
C7 N1 C8 124.8(3) . . ?
N1 C1 Se1 123.3(2) . . ?
N1 C1 O1 129.2(5) . . ?
N2 C1 N1 108.6(2) . . ?
N2 C1 Se1 127.8(2) . . ?
N2 C1 O1 117.1(6) . . ?
C1 N2 C2 108.8(2) . . ?
C1 N2 C9 124.4(2) . . ?
C2 N2 C9 126.8(2) . . ?
C3 C2 N2 132.6(3) . . ?
C7 C2 N2 106.5(2) . . ?
C7 C2 C3 120.8(3) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 121.8 . . ?
C5 C6 C7 116.4(3) . . ?
C7 C6 H6 121.8 . . ?
N1 C7 C6 130.7(3) . . ?
C2 C7 N1 107.0(3) . . ?
C2 C7 C6 122.3(3) . . ?
N1 C8 C8 109.7(3) . 5_676 ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C8 C8 H8A 109.7 5_676 . ?
C8 C8 H8B 109.7 5_676 . ?
H8A C8 H8B 108.2 . . ?
N2 C9 H9 107.2 . . ?
N2 C9 C10 109.6(3) . . ?
N2 C9 C11 110.6(3) . . ?
C10 C9 H9 107.2 . . ?
C11 C9 H9 107.2 . . ?
C11 C9 C10 114.8(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 Se1 Zn1 97.44(10) . . ?
C1 O1 Zn1 141.5(10) . . ?
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
Br1 Zn1 2.3673(4) . ?
Zn1 Se1 2.4944(4) 2_656 ?
Zn1 Se1 2.4944(4) . ?
Zn1 O1 1.977(13) 2_656 ?
Zn1 O1 1.977(13) . ?
N1 C1 1.349(4) . ?
N1 C7 1.389(4) . ?
N1 C8 1.458(4) . ?
C1 N2 1.348(4) . ?
C1 Se1 1.856(3) . ?
C1 O1 1.511(13) . ?
N2 C2 1.401(4) . ?
N2 C9 1.483(4) . ?
C2 C3 1.388(4) . ?
C2 C7 1.386(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(4) . ?
C8 C8 1.538(7) 5_676 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9800 . ?
C9 C10 1.520(5) . ?
C9 C11 1.510(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 N2 C2 1.9(3) . . . . ?
N1 C1 N2 C9 -178.7(3) . . . . ?
N1 C1 Se1 Zn1 106.6(3) . . . . ?
N1 C1 O1 Zn1 81.3(14) . . . . ?
C1 N1 C7 C2 0.0(3) . . . . ?
C1 N1 C7 C6 -176.5(3) . . . . ?
C1 N1 C8 C8 -92.4(4) . . . 5_676 ?
C1 N2 C2 C3 175.2(3) . . . . ?
C1 N2 C2 C7 -1.9(3) . . . . ?
C1 N2 C9 C10 -109.8(4) . . . . ?
C1 N2 C9 C11 122.7(3) . . . . ?
N2 C1 Se1 Zn1 -80.9(3) . . . . ?
N2 C1 O1 Zn1 -70.4(13) . . . . ?
N2 C2 C3 C4 -176.7(3) . . . . ?
N2 C2 C7 N1 1.1(3) . . . . ?
N2 C2 C7 C6 178.0(3) . . . . ?
C2 N2 C9 C10 69.5(4) . . . . ?
C2 N2 C9 C11 -58.0(4) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C2 C7 N1 -176.4(3) . . . . ?
C3 C2 C7 C6 0.5(5) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C5 C6 C7 N1 175.8(3) . . . . ?
C5 C6 C7 C2 -0.3(5) . . . . ?
C7 N1 C1 N2 -1.2(3) . . . . ?
C7 N1 C1 Se1 172.5(2) . . . . ?
C7 N1 C1 O1 -154.7(8) . . . . ?
C7 N1 C8 C8 86.4(4) . . . 5_676 ?
C7 C2 C3 C4 0.0(5) . . . . ?
C8 N1 C1 N2 177.7(3) . . . . ?
C8 N1 C1 Se1 -8.6(4) . . . . ?
C8 N1 C1 O1 24.2(9) . . . . ?
C8 N1 C7 C2 -179.0(3) . . . . ?
C8 N1 C7 C6 4.5(5) . . . . ?
C9 N2 C2 C3 -4.2(5) . . . . ?
C9 N2 C2 C7 178.7(3) . . . . ?
Se1 C1 N2 C2 -171.4(2) . . . . ?
Se1 C1 N2 C9 8.0(4) . . . . ?
O1 C1 N2 C2 159.1(7) . . . . ?
O1 C1 N2 C9 -21.5(8) . . . . ?
