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_7707187
_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, 2(O), H2 O'
_chemical_formula_sum            'C22 H16 Cl2 Co N4 O3'
_chemical_formula_weight         514.22
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-01-28 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.06(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.377(2)
_cell_length_b                   13.222(3)
_cell_length_c                   9.678(3)
_cell_measurement_reflns_used    763
_cell_measurement_temperature    123
_cell_measurement_theta_max      21.2480
_cell_measurement_theta_min      2.7060
_cell_volume                     978.8(5)
_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      123
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_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    -71.00 -24.00   0.50   50.00    --   20.00  54.00 150.00   94
  2  \w     -1.00  25.00   0.50   50.00    --   20.00  54.00 150.00   52
  3  \w    -72.00 -37.00   0.50   50.00    --   20.00  54.00  60.00   70
  4  \w    -10.00 109.00   0.50   50.00    --   20.00  54.00  60.00  238
  5  \w    -71.00  74.00   0.50   50.00    --   20.00  54.00   0.00  290
  6  \w    -66.00 -27.00   0.50   50.00    --   20.00  54.00  90.00   78
  7  \w     29.00  53.50   0.50   50.00    --   20.00  54.00  90.00   49
  8  \w    -21.00  94.00   0.50   50.00    --   20.00  54.00 -90.00  230
;
_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      -0.0079429000
_diffrn_orient_matrix_UB_12      0.0529287000
_diffrn_orient_matrix_UB_13      0.0075939000
_diffrn_orient_matrix_UB_21      -0.0651247000
_diffrn_orient_matrix_UB_22      -0.0085713000
_diffrn_orient_matrix_UB_23      0.0278222000
_diffrn_orient_matrix_UB_31      0.0654635000
_diffrn_orient_matrix_UB_32      -0.0022216000
_diffrn_orient_matrix_UB_33      0.0749053000
_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  0.0903
_diffrn_reflns_av_unetI/netI     0.1149
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7361
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.720
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54864
_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    1.745
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0558
_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/[\s^2^(Fo^2^)+(0.0550P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1109
_reflns_number_total             1994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01069g2.cif
_cod_data_source_block           201024_pyterpyacocl
_cod_depositor_comments
'Adding full bibliography for 7707184--7707187.cif.'
_cod_database_code               7707187
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O Co Cl'
_chemical_oxdiff_usercomment     '123 K'
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.943
_diffrn_oxdiff_ac4_digest_frames
;
013f715786893cf68c20c2a6586980595e011011323
;
_diffrn_oxdiff_ac4_digest_hkl
;
01b2b7a7931ef977493a3f0cbe1c4116066cde
;
_reflns_odcompleteness_completeness 98.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=1-FVAR(1)
 Sof(C15)=Sof(H15)=Sof(C14)=Sof(H14)=FVAR(1)
 Fixed Sof: O1(0.25) O2(0.25) O3(0.5) H3A(0.5) H3B(0.5) O4(0.5)
3.a Free rotating group:
 O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C3(H3), C1(H1), C2(H2), C15(H15), C14(H14), C13(H13), C12(H12)
;
_shelx_res_checksum              9506
_shelx_hkl_checksum              45679
_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 1.306
_oxdiff_exptl_absorpt_empirical_full_min 0.818