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_7707184
_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         'C20 H14 Cl2 Co N4, H4 O2'
_chemical_formula_sum            'C20 H18 Cl2 Co N4 O2'
_chemical_formula_weight         476.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-14
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1222(8)
_cell_length_b                   7.8437(8)
_cell_length_c                   21.7183(17)
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.3240
_cell_measurement_theta_min      3.2530
_cell_volume                     1894.7(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -78.00 -51.00   0.50    7.76    --    5.00  45.00 169.56   54
  2  \w     41.00  72.00   0.50    7.76    --    5.00  45.00 169.56   62
  3  \w    -42.00 -17.00   0.50    7.76    --    5.00  45.00  30.00   50
  4  \w    -34.00  35.00   0.50    7.76    --    5.00  45.00 169.56  138
  5  \w    -97.00  68.00   0.50    7.76    --   -8.90  45.00  90.00  330
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0141558000
_diffrn_orient_matrix_UB_12      -0.0487687000
_diffrn_orient_matrix_UB_13      0.0265457000
_diffrn_orient_matrix_UB_21      0.0210604000
_diffrn_orient_matrix_UB_22      -0.0672526000
_diffrn_orient_matrix_UB_23      -0.0190251000
_diffrn_orient_matrix_UB_31      0.0585705000
_diffrn_orient_matrix_UB_32      0.0354839000
_diffrn_orient_matrix_UB_33      0.0005311000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15667
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.597
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24882
_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 dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       needle
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0467P)^2^+4.0046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1706
_reflns_number_total             1939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01069g2.cif
_cod_data_source_block           190424_pyterpy_cocl_2h2o
_cod_depositor_comments
'Adding full bibliography for 7707184--7707187.cif.'
_cod_database_code               7707184
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Co C N Cl'
_chemical_oxdiff_usercomment     123K
_shelx_estimated_absorpt_t_max   0.888
_shelx_estimated_absorpt_t_min   0.793
_diffrn_oxdiff_ac4_digest_frames
;
0166df19e283da73f7fbd59bdcd003213c006347f4e
;
_diffrn_oxdiff_ac4_digest_hkl
;
01d34b120f8894a8c0d9cf360176fdb2457a4f
;
_reflns_odcompleteness_completeness 99.87
_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
 Fixed Sof: H2A(0.5) H2B(0.5) H1A(0.5) H1B(0.5)
3.a Free rotating group:
 O2(H2A,H2B), O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C4(H4), C10(H10), C11(H11), C2(H2), C1(H1)
;
_shelx_res_checksum              118
_shelx_hkl_checksum              31446
_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 3.521
_oxdiff_exptl_absorpt_empirical_full_min 0.431