Exploring a prototype for cooperative structural phase transition in cobalt(II) spin crossover compounds.
Deng, Yi-Fei; Wang, Yi-Nuo; Zhao, Xin-Hua; Zhang, Yuan-Zhu; Dalton transactions (Cambridge, England : 2003) 53 (2024) 699–705; doi:10.1039/d3dt03529h

data_7714538
_publ_section_title
;
 Exploring a prototype for cooperative structural phase transition in
 cobalt(II) spin crossover compounds.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              699
_journal_page_last               705
_journal_paper_doi               10.1039/d3dt03529h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H34 Co N6, 2(Cl O4)'
_chemical_formula_sum            'C38 H34 Cl2 Co N6 O8'
_chemical_formula_weight         832.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-22 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.434(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7150(15)
_cell_length_b                   13.7858(13)
_cell_length_c                   16.3340(15)
_cell_measurement_reflns_used    8979
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.81
_cell_volume                     3845.2(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20784
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.752
_diffrn_reflns_theta_max         24.752
_diffrn_reflns_theta_min         2.806
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.6825.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6515
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0642
_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^)+(0.0983P)^2^+4.4976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5338
_reflns_number_total             6515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03529h2.cif
_cod_data_source_block           300k
_cod_depositor_comments
'Adding full bibliography for 7714535--7714539.cif.'
_cod_database_code               7714538
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Restrained distances
 Cl2-O8
 1.3 with sigma of 0.01
2. Rigid bond restraints
 C11A, C10A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C10A \\sim C11A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C10B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C18B) \\sim Ueq,
Uanis(C19B) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(C21B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C7B)=Sof(C8B)=
 Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C16B)=Sof(C21B)=Sof(H21B)=Sof(C20B)=Sof(H20B)=
 Sof(C19B)=Sof(H19B)=Sof(C18B)=Sof(H18B)=Sof(C17B)=Sof(H17B)=Sof(O5B)=1-FVAR(1)
 Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=
 Sof(C8A)=Sof(H8A)=Sof(C7A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(O5A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C32(H32A,H32B), C33(H33A,H33B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28), C30(H30), C35(H35), C36(H36), C37(H37), C38(H38),
 C12A(H12A), C11A(H11A), C10A(H10A), C9A(H9A), C8A(H8A), C17A(H17A), C18A(H18A),
  C19A(H19A), C20A(H20A), C21A(H21A), C10B(H10B), C11B(H11B), C12B(H12B),
 C8B(H8B), C9B(H9B), C21B(H21B), C20B(H20B), C19B(H19B), C18B(H18B), C17B(H17B),
  C29(H29)
5.c Fitted hexagon refined as free rotating group:
 C12A(C11A,C10A,C9A,C8A,C7A), C16A(C17A,C18A,C19A,C20A,C21A), C10B(C11B,C12B,
 C7B,C8B,C9B), C16B(C21B,C20B,C19B,C18B,C17B)
;
_shelx_res_checksum              75570
_olex2_submission_special_instructions 'No special instructions were received'