#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:49:24 +0300 (Tue, 05 May 2020) $
#$Revision: 251585 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126315.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_7126315
loop_
_publ_author_name
'Geringer, Eugenie'
'Leusmann, Eliza'
'Tambornino, Frank'
'Gerhard, Marina'
'Koch, Martin'
'Dehnen, Stefanie'
_publ_section_title
;
 Trapping of ZnCl₂ by bipyridyl-functionalized organotin
 sulfide clusters, and its effect on optical properties.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4769
_journal_page_last               4772
_journal_paper_doi               10.1039/d0cc01887b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C11 H8 Cl2 N2 O Zn'
_chemical_formula_sum            'C11 H8 Cl2 N2 O Zn'
_chemical_formula_weight         320.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-11 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                98.959(5)
_cell_angle_beta                 97.490(6)
_cell_angle_gamma                115.238(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2052(6)
_cell_length_b                   8.6043(5)
_cell_length_c                   9.7408(6)
_cell_measurement_reflns_used    11194
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.455
_cell_measurement_theta_min      4.71
_cell_volume                     599.38(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.1115
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10770
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.496
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_min         4.711
_exptl_absorpt_coefficient_mu    6.812
_exptl_absorpt_correction_T_max  0.3959
_exptl_absorpt_correction_T_min  0.0270
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'R. H. Blessing, Acta Cryst. (1995). A51, 33 - 38.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.07
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.763
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.763
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1108
_reflns_number_total             2150
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01887b2.cif
_cod_data_source_block           eg075y
_cod_depositor_comments
'Adding full bibliography for 7126312--7126319.cif.'
_cod_original_cell_volume        599.38(7)
_cod_database_code               7126315
_shelx_shelxl_version_number     2014/7
_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   0.727
_shelx_estimated_absorpt_t_min   0.549
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C8(H8), C10(H10), C9(H9), C11(H11), C4(H4), C1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.51665(13) 0.86513(9) 0.21175(9) 0.0565(3) Uani 1 1 d . . . . .
Cl2 Cl 0.3313(2) 0.96344(17) 0.29613(15) 0.0583(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7654(2) 1.07201(18) 0.16738(18) 0.0692(5) Uani 1 1 d . . . . .
N1 N 0.6116(7) 0.7260(5) 0.3304(5) 0.0460(11) Uani 1 1 d . . . . .
N2 N 0.3612(7) 0.6110(5) 0.0879(5) 0.0475(11) Uani 1 1 d . . . . .
O1 O 0.8995(7) 0.4569(6) 0.6345(5) 0.0739(13) Uani 1 1 d . . . . .
C7 C 0.3769(8) 0.4855(6) 0.1457(6) 0.0443(13) Uani 1 1 d . . . . .
C5 C 0.5264(8) 0.5508(7) 0.2753(6) 0.0485(14) Uani 1 1 d . . . . .
C6 C 0.5828(8) 0.4413(7) 0.3379(6) 0.0451(14) Uani 1 1 d . . . . .
H6 H 0.5237 0.3173 0.2992 0.054 Uiso 1 1 calc R . . . .
C3 C 0.8125(9) 0.6957(7) 0.5115(6) 0.0523(15) Uani 1 1 d . . . . .
H3 H 0.9113 0.7486 0.5932 0.063 Uiso 1 1 calc R . . . .
C8 C 0.2634(9) 0.3094(7) 0.0866(6) 0.0524(15) Uani 1 1 d . . . . .
H8 H 0.2766 0.2221 0.1291 0.063 Uiso 1 1 calc R . . . .
C10 C 0.1141(9) 0.3882(7) -0.0959(6) 0.0522(15) Uani 1 1 d . . . . .
H10 H 0.0255 0.3571 -0.1815 0.063 Uiso 1 1 calc R . . . .
C9 C 0.1298(9) 0.2609(7) -0.0351(6) 0.0554(15) Uani 1 1 d . . . . .
H9 H 0.0490 0.1394 -0.0766 0.066 Uiso 1 1 calc R . . . .
C11 C 0.2295(9) 0.5616(8) -0.0302(6) 0.0549(16) Uani 1 1 d . . . . .
H11 H 0.2158 0.6507 -0.0697 0.066 Uiso 1 1 calc R . . . .
C4 C 0.7513(9) 0.7960(7) 0.4441(6) 0.0555(16) Uani 1 1 d . . . . .
H4 H 0.8112 0.9206 0.4802 0.067 Uiso 1 1 calc R . . . .
C2 C 0.7257(9) 0.5163(7) 0.4567(6) 0.0509(15) Uani 1 1 d . . . . .
C1 C 0.7836(10) 0.3991(9) 0.5281(7) 0.0604(16) Uani 1 1 d . . . . .
H1 H 0.7257 0.2757 0.4868 0.072 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
Cl1 Zn1 Cl2 114.22(6) . . ?
N1 Zn1 Cl2 117.78(13) . . ?
N1 Zn1 Cl1 105.74(14) . . ?
N2 Zn1 Cl2 109.44(15) . . ?
N2 Zn1 Cl1 125.75(14) . . ?
N2 Zn1 N1 79.46(18) . . ?
C5 N1 Zn1 113.4(4) . . ?
C4 N1 Zn1 126.3(3) . . ?
C4 N1 C5 120.1(5) . . ?
C7 N2 Zn1 114.7(4) . . ?
C7 N2 C11 118.6(4) . . ?
C11 N2 Zn1 125.8(4) . . ?
N2 C7 C5 115.3(4) . . ?
N2 C7 C8 121.6(5) . . ?
C8 C7 C5 123.1(5) . . ?
N1 C5 C7 116.3(5) . . ?
N1 C5 C6 120.0(5) . . ?
C6 C5 C7 123.6(5) . . ?
C2 C6 C5 118.9(5) . . ?
C2 C3 C4 117.6(5) . . ?
C7 C8 C9 119.1(5) . . ?
C9 C10 C11 118.2(6) . . ?
C10 C9 C8 119.7(5) . . ?
N2 C11 C10 122.7(5) . . ?
N1 C4 C3 122.8(5) . . ?
C6 C2 C1 119.4(5) . . ?
C3 C2 C6 120.6(5) . . ?
C3 C2 C1 120.0(6) . . ?
O1 C1 C2 121.7(6) . . ?
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
Zn1 Cl2 2.2158(17) . ?
Zn1 Cl1 2.2119(18) . ?
Zn1 N1 2.090(4) . ?
Zn1 N2 2.065(4) . ?
N1 C5 1.341(6) . ?
N1 C4 1.333(8) . ?
N2 C7 1.337(7) . ?
N2 C11 1.343(7) . ?
O1 C1 1.186(7) . ?
C7 C5 1.484(8) . ?
C7 C8 1.371(7) . ?
C5 C6 1.397(8) . ?
C6 C2 1.378(8) . ?
C3 C4 1.374(9) . ?
C3 C2 1.371(8) . ?
C8 C9 1.378(8) . ?
C10 C9 1.368(8) . ?
C10 C11 1.368(8) . ?
C2 C1 1.506(9) . ?
