Hydrogen bond-induced abrupt spin crossover behaviour in 1-D cobalt(II) complexes - the key role of solvate water molecules.
Zenno, Hikaru; Kobayashi, Fumiya; Nakamura, Masaaki; Sekine, Yoshihiro; Lindoy, Leonard F.; Hayami, Shinya; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7843–7853; doi:10.1039/d1dt01069g

data_7707186
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -20.00  32.00   0.50   35.45    --   20.00  54.00  60.00  104
  2  \w    -70.00  68.00   0.50   35.45    --   20.00  54.00 -30.00  276
  3  \w     76.00 110.00   0.50   35.45    --   20.00  54.00 -30.00   68
  4  \w    -66.00 -40.00   0.50   35.45    --   20.00  54.00  90.00   52
  5  \w     17.00  42.00   0.50   35.45    --   20.00  54.00  90.00   50
  6  \w     46.00  72.00   0.50   35.45    --   20.00  54.00  90.00   52
  7  \w    -65.00 -36.00   0.50   35.45    --   20.00  54.00 -60.00   58
  8  \w     -6.00  19.00   0.50   35.45    --   20.00  54.00 -60.00   50
  9  \w    -66.00 -38.00   0.50   35.45    --   20.00  54.00 120.00   56
 10  \w    -73.00 -47.00   0.50   35.45    --   20.00  54.00-120.00   52
 11  \w    -24.00 109.00   0.50   35.45    --   20.00  54.00-120.00  266
 12  \w    -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       '\w 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/[\s^2^(Fo^2^)+(0.0337P)^2^+0.6013P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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)
;
_shelx_res_checksum              47104
_shelx_hkl_checksum              92728
_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