A C,S bonded quasi-two-coordinate chromium(II) complex showing field-induced slow magnetic relaxation behaviour.
Luo, Qian-Cheng; Ge, Ning; Zhai, Yuan-Qi; Wang, Teng-Bo; Sun, Lin; Sun, Qi; Li, Fanni; Ouyang, Zhongwen; Wang, Zhen-Xing; Zheng, Yan-Zhen; Dalton transactions (Cambridge, England : 2003) 51 (2022) 9218–9222; doi:10.1039/d2dt01131j

data_7710123
_publ_section_title
;
 A C,S bonded quasi-two-coordinate chromium(II) complex showing
 field-induced slow magnetic relaxation behaviour.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9218
_journal_page_last               9222
_journal_paper_doi               10.1039/d2dt01131j
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C72 H98 Cr S2'
_chemical_formula_sum            'C72 H98 Cr S2'
_chemical_formula_weight         1079.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-12-14 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                72.627(3)
_cell_angle_beta                 83.920(4)
_cell_angle_gamma                79.138(4)
_cell_formula_units_Z            1
_cell_length_a                   10.431(3)
_cell_length_b                   11.687(3)
_cell_length_c                   14.658(4)
_cell_measurement_reflns_used    7317
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.40
_cell_volume                     1672.5(8)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25162
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.700
_diffrn_reflns_theta_min         1.458
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0751 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8605.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.621
_exptl_crystal_size_mid          0.442
_exptl_crystal_size_min          0.237
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7623
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0572
_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^)+(0.1156P)^2^+0.3870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5434
_reflns_number_total             7623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01131j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7710123.cif.
;
_cod_database_code               7710123
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C0AA
 1.52 with sigma of 0.01
 C2AA-C1AA
 2.35 with sigma of 0.02
 C40-C1AA \\sim C40-C0AA \\sim C40-C2AA
 with sigma of 0.01
 C40-C2AA \\sim C40-C19 \\sim C40-C1AA \\sim C40-C0AA
 with sigma of 0.01
 C2AA-C1AA \\sim C19-C0AA
 with sigma of 0.01
 C0AA-C1AA \\sim C19-C2AA
 with sigma of 0.01
 H40-H19A \\sim H49-H39B
 with sigma of 0.01
3. Rigid bond restraints
 C19, C2AA, C40, C1AA, C0AA, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2AA \\sim C19 \\sim C40 \\sim C1AA \\sim C0AA \\sim C28: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H40A)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2AA)=Sof(H2AA)=
 Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(H40)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C23(H23), C40(H40), C40(H40A), C43(H43), C45(H45), C46(H46), C49(H49)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C22(H22), C31(H31), C32(H32), C33(H33), C38(H38)
6.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C48(H48A,H48B,H48C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C0AA(H0AA,H0AB,H0AC),
 C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C19(H19A,H19B,H19C)
;
_shelx_res_checksum              25773
_olex2_submission_special_instructions 'No special instructions were received'