#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:34:47 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707186.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_7707186
loop_
_publ_author_name
'Zenno, Hikaru'
'Kobayashi, Fumiya'
'Nakamura, Masaaki'
'Sekine, Yoshihiro'
'Lindoy, Leonard F.'
'Hayami, Shinya'
_publ_section_title
;
 Hydrogen bond-induced abrupt spin crossover behaviour in 1-D cobalt(II)
 complexes - the key role of solvate water molecules.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7843
_journal_page_last               7853
_journal_paper_doi               10.1039/d1dt01069g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C22 H14 Cl2 Co N4'
_chemical_formula_sum            'C22 H14 Cl2 Co N4'
_chemical_formula_weight         464.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-28 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.332(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6789(5)
_cell_length_b                   13.8285(5)
_cell_length_c                   10.2562(6)
_cell_measurement_reflns_used    3556
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.5140
_cell_measurement_theta_min      2.6230
_cell_volume                     1130.25(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_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    -20.00  32.00   0.50   35.45    --   20.00  54.00  60.00  104
  2  ω    -70.00  68.00   0.50   35.45    --   20.00  54.00 -30.00  276
  3  ω     76.00 110.00   0.50   35.45    --   20.00  54.00 -30.00   68
  4  ω    -66.00 -40.00   0.50   35.45    --   20.00  54.00  90.00   52
  5  ω     17.00  42.00   0.50   35.45    --   20.00  54.00  90.00   50
  6  ω     46.00  72.00   0.50   35.45    --   20.00  54.00  90.00   52
  7  ω    -65.00 -36.00   0.50   35.45    --   20.00  54.00 -60.00   58
  8  ω     -6.00  19.00   0.50   35.45    --   20.00  54.00 -60.00   50
  9  ω    -66.00 -38.00   0.50   35.45    --   20.00  54.00 120.00   56
 10  ω    -73.00 -47.00   0.50   35.45    --   20.00  54.00-120.00   52
 11  ω    -24.00 109.00   0.50   35.45    --   20.00  54.00-120.00  266
 12  ω    -69.00 -42.00   0.50   35.45    --   20.00  54.00  60.00   54
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0401294000
_diffrn_orient_matrix_UB_12      -0.0289193000
_diffrn_orient_matrix_UB_13      -0.0344839000
_diffrn_orient_matrix_UB_21      0.0269955000
_diffrn_orient_matrix_UB_22      0.0423969000
_diffrn_orient_matrix_UB_23      -0.0237409000
_diffrn_orient_matrix_UB_31      0.0746835000
_diffrn_orient_matrix_UB_32      0.0001770000
_diffrn_orient_matrix_UB_33      0.0625543000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8936
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         2.617
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       needle
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0314
_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)+(0.0337P)²+0.6013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1803
_reflns_number_total             2296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01069g2.cif
_cod_data_source_block           181115_pyterpy_a_cocl_a_solv
_cod_depositor_comments
'Adding full bibliography for 7707184--7707187.cif.'
_cod_database_code               7707186
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C22N4CoH14Cl2
_chemical_oxdiff_usercomment     173K
_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   0.990
_shelx_estimated_absorpt_t_min   0.824
_diffrn_oxdiff_ac4_digest_frames
;
0196724d66216e4d6252ce8b1c85a71ea0011380995
;
_diffrn_oxdiff_ac4_digest_hkl
;
01fb9cd24627b01b8cc16da7aeed3baf1673aa
;
_reflns_odcompleteness_completeness 98.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C14(0.5) H14(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C15(0.5)
 H15(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C3(H3), C2(H2), C1(H1), C14(H14), C12(H12), C13(H13), C15(H15)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.075
_oxdiff_exptl_absorpt_empirical_full_min 0.910
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Co1 Co 0.7500 0.71254(3) 0.2500 0.01745(12) Uani 1 2 d S T P . .
Cl1 Cl 0.73769(6) 0.71517(4) 0.48357(5) 0.02369(14) Uani 1 1 d . . . . .
N2 N 0.7500 0.56360(15) 0.2500 0.0165(5) Uani 1 2 d S T P . .
N1 N 0.4856(2) 0.67562(12) 0.15787(18) 0.0186(4) Uani 1 1 d . . . . .
N3 N 0.7500 -0.13140(16) 0.2500 0.0226(6) Uani 1 2 d S T P . .
C6 C 0.6034(2) 0.51611(13) 0.1998(2) 0.0168(4) Uani 1 1 d . . . . .
C5 C 0.4530(2) 0.57945(13) 0.1487(2) 0.0170(4) Uani 1 1 d . . . . .
C4 C 0.2904(3) 0.54368(15) 0.0958(2) 0.0221(5) Uani 1 1 d . . . . .
H4 H 0.2705 0.4760 0.0886 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7500 0.36523(19) 0.2500 0.0195(6) Uani 1 2 d S T P . .
C7 C 0.5981(3) 0.41556(14) 0.1981(2) 0.0191(4) Uani 1 1 d . . . . .
H7 H 0.4940 0.3821 0.1626 0.023 Uiso 1 1 calc R U . . .
C3 C 0.1574(3) 0.60844(15) 0.0535(2) 0.0252(5) Uani 1 1 d . . . . .
H3 H 0.0450 0.5855 0.0181 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7500 0.2608(2) 0.2500 0.0233(7) Uani 1 2 d S T P . .
C2 C 0.1901(3) 0.70655(15) 0.0634(2) 0.0247(5) Uani 1 1 d . . . . .
H2 H 0.1010 0.7522 0.0351 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7500 0.0714(2) 0.2500 0.0252(7) Uani 1 2 d S T P . .
C1 C 0.3555(3) 0.73672(15) 0.1154(2) 0.0224(5) Uani 1 1 d . . . . .
H1 H 0.3778 0.8042 0.1213 0.027 Uiso 1 1 calc R U . . .
C10 C 0.7500 0.1747(2) 0.2500 0.0274(7) Uani 1 2 d S T P A .
C14 C 0.8302(7) 0.0194(3) 0.1797(6) 0.0377(12) Uani 0.5 1 d . . P A 1
H14 H 0.8881 0.0521 0.1311 0.045 Uiso 0.5 1 calc R U P A 1
C12 C 0.6579(6) 0.0183(3) 0.1280(5) 0.0298(11) Uani 0.5 1 d . . P A 2
H12 H 0.5905 0.0507 0.0428 0.036 Uiso 0.5 1 calc R U P A 2
C13 C 0.6649(6) -0.0815(3) 0.1315(5) 0.0286(10) Uani 0.5 1 d . . P A 2
H13 H 0.6068 -0.1161 0.0460 0.034 Uiso 0.5 1 calc R U P A 2
C15 C 0.8252(6) -0.0802(3) 0.1809(5) 0.0323(11) Uani 0.5 1 d . . P A 1
H15 H 0.8782 -0.1146 0.1298 0.039 Uiso 0.5 1 calc R U P A 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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 Co1 Cl1 178.29(3) 2_655 . ?
N2 Co1 Cl1 90.855(15) . . ?
N2 Co1 Cl1 90.855(15) . 2_655 ?
N2 Co1 N1 76.38(4) . 2_655 ?
N2 Co1 N1 76.38(4) . . ?
N2 Co1 N3 180.0 . 1_565 ?
N1 Co1 Cl1 91.49(5) . 2_655 ?
N1 Co1 Cl1 88.91(5) 2_655 2_655 ?
N1 Co1 Cl1 91.49(5) 2_655 . ?
N1 Co1 Cl1 88.91(5) . . ?
N1 Co1 N1 152.76(9) 2_655 . ?
N3 Co1 Cl1 89.145(15) 1_565 2_655 ?
N3 Co1 Cl1 89.145(15) 1_565 . ?
N3 Co1 N1 103.62(4) 1_565 2_655 ?
N3 Co1 N1 103.62(4) 1_565 . ?
C6 N2 Co1 119.35(11) 2_655 . ?
C6 N2 Co1 119.35(11) . . ?
C6 N2 C6 121.3(2) 2_655 . ?
C5 N1 Co1 114.65(13) . . ?
C1 N1 Co1 127.19(14) . . ?
C1 N1 C5 118.11(17) . . ?
C13 N3 Co1 121.1(2) . 1_545 ?
C13 N3 Co1 121.1(2) 2_655 1_545 ?
C13 N3 C13 117.8(4) . 2_655 ?
C15 N3 Co1 121.9(2) 2_655 1_545 ?
C15 N3 Co1 121.9(2) . 1_545 ?
C15 N3 C15 116.2(4) 2_655 . ?
N2 C6 C5 114.50(16) . . ?
N2 C6 C7 121.11(18) . . ?
C7 C6 C5 124.38(18) . . ?
N1 C5 C6 115.10(16) . . ?
N1 C5 C4 121.95(18) . . ?
C4 C5 C6 122.95(17) . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 118.92(18) . . ?
C3 C4 H4 120.5 . . ?
C7 C8 C7 120.2(2) 2_655 . ?
C7 C8 C9 119.89(12) . . ?
C7 C8 C9 119.89(12) 2_655 . ?
C6 C7 C8 118.13(19) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.31(19) . . ?
C2 C3 H3 120.3 . . ?
C10 C9 C8 180.0 . . ?
C3 C2 H2 120.8 . . ?
C3 C2 C1 118.4(2) . . ?
C1 C2 H2 120.8 . . ?
C14 C11 C10 121.3(2) . . ?
C14 C11 C10 121.3(2) 2_655 . ?
C14 C11 C14 117.5(4) 2_655 . ?
C12 C11 C10 121.7(2) 2_655 . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 C12 116.6(4) . 2_655 ?
N1 C1 C2 123.27(19) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C9 C10 C11 180.0 . . ?
C11 C14 H14 120.3 . . ?
C15 C14 C11 119.3(4) . . ?
C15 C14 H14 120.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
N3 C13 C12 122.8(4) . . ?
N3 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N3 C15 C14 123.8(4) . . ?
N3 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
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 Cl1 2.4400(5) 2_655 ?
Co1 Cl1 2.4401(5) . ?
Co1 N2 2.060(2) . ?
Co1 N1 2.1685(16) . ?
Co1 N1 2.1685(16) 2_655 ?
Co1 N3 2.158(2) 1_565 ?
N2 C6 1.340(2) . ?
N2 C6 1.340(2) 2_655 ?
N1 C5 1.355(2) . ?
N1 C1 1.338(2) . ?
N3 Co1 2.158(2) 1_545 ?
N3 C13 1.337(5) 2_655 ?
N3 C13 1.337(5) . ?
N3 C15 1.340(5) . ?
N3 C15 1.340(5) 2_655 ?
C6 C5 1.485(3) . ?
C6 C7 1.391(3) . ?
C5 C4 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.388(3) . ?
C8 C7 1.397(2) 2_655 ?
C8 C7 1.397(2) . ?
C8 C9 1.444(4) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.382(3) . ?
C9 C10 1.191(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.383(3) . ?
C11 C10 1.428(4) . ?
C11 C14 1.386(5) 2_655 ?
C11 C14 1.386(5) . ?
C11 C12 1.397(5) 2_655 ?
C11 C12 1.397(5) . ?
C1 H1 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.378(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(6) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
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
Co1 N2 C6 C5 -0.21(19) . . . . ?
Co1 N2 C6 C7 -179.92(14) . . . . ?
Co1 N1 C5 C6 -1.5(2) . . . . ?
Co1 N1 C5 C4 178.30(15) . . . . ?
Co1 N1 C1 C2 -177.02(16) . . . . ?
Co1 N3 C13 C12 178.1(3) 1_545 . . . ?
Co1 N3 C15 C14 -179.1(4) 1_545 . . . ?
N2 C6 C5 N1 1.1(2) . . . . ?
N2 C6 C5 C4 -178.62(17) . . . . ?
N2 C6 C7 C8 -0.2(3) . . . . ?
N1 C5 C4 C3 -1.2(3) . . . . ?
C6 N2 C6 C5 179.79(19) 2_655 . . . ?
C6 N2 C6 C7 0.08(14) 2_655 . . . ?
C6 C5 C4 C3 178.5(2) . . . . ?
C5 N1 C1 C2 0.3(3) . . . . ?
C5 C6 C7 C8 -179.83(16) . . . . ?
C5 C4 C3 C2 0.9(3) . . . . ?
C4 C3 C2 C1 0.0(3) . . . . ?
C7 C6 C5 N1 -179.18(18) . . . . ?
C7 C6 C5 C4 1.1(3) . . . . ?
C7 C8 C7 C6 0.08(13) 2_655 . . . ?
C3 C2 C1 N1 -0.6(3) . . . . ?
C9 C8 C7 C6 -179.92(13) . . . . ?
C11 C14 C15 N3 -1.8(8) . . . . ?
C11 C12 C13 N3 3.8(7) . . . . ?
C1 N1 C5 C6 -179.10(17) . . . . ?
C1 N1 C5 C4 0.7(3) . . . . ?
C10 C11 C14 C15 -179.2(4) . . . . ?
C10 C11 C12 C13 178.2(3) . . . . ?
C14 C11 C14 C15 0.8(4) 2_655 . . . ?
C12 C11 C12 C13 -1.8(3) 2_655 . . . ?
C13 N3 C13 C12 -1.9(3) 2_655 . . . ?
C15 N3 C15 C14 0.9(4) 2_655 . . . ?
