Field-induced single molecule magnet behavior of a dinuclear cobalt(II) complex: a combined experimental and theoretical study.
Banerjee, Abhisek; Banerjee, Snehasis; Gómez García, Carlos J; Benmansour, Samia; Chattopadhyay, Shouvik; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16778–16790; doi:10.1039/d0dt02158j

data_7705897
_publ_section_title
;
 Field-induced single molecule magnet behavior of a dinuclear cobalt(II)
 complex: a combined experimental and theoretical study.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16778
_journal_page_last               16790
_journal_paper_doi               10.1039/d0dt02158j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C33 H42 Co2 N4 O9 S2'
_chemical_formula_sum            'C33 H42 Co2 N4 O9 S2'
_chemical_formula_weight         820.69
_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
_audit_creation_date             2020-09-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-27 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.223(11)
_cell_length_b                   20.076(19)
_cell_length_c                   17.196(17)
_cell_measurement_reflns_used    6674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.05
_cell_volume                     3789(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44320
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.855
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       Block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.855
_exptl_transmission_factor_min   0.652
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.968
_refine_diff_density_rms         0.220
_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     451
_refine_ls_number_reflns         6674
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0895
_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^)+(0.1591P)^2^+20.9818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2464
_refine_ls_wR_factor_ref         0.2752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5204
_reflns_number_total             6701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02158j2.cif
_cod_data_source_block           2
_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 
;
_cod_database_code               7705897
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2
 1.42 with sigma of 0.01
3. Rigid bond restraints
 C22, C23, O3
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C1, C2, O4
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O4, C2, C1, C3
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O8, N4, O7
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C29, N4, C30
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
4. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of
0.0008
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.0004 and sigma for terminal
atoms of 0.0008
Uanis(O3) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of 0.0008
Uanis(O8) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of 0.0008
Uanis(O4) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of 0.0008
Uanis(N4) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.0004 and sigma for
terminal atoms of 0.0008
Uanis(C29) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of
0.0008
5.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C14(H14A,H14B), C9(H9A,H9B), C15(H15A,H15B), C2(H2A,H2B),
 C22(H22A,H22B)
5.c Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C32(H32A,H32B,H32C), C23(H23A,H23B,
 H23C), C1(H1A,H1B,H1C), C31(H31A,H31B,H31C)
5.d Aromatic/amide H refined with riding coordinates:
 C30(H30), C17(H17), C6(H6), C18(H18), C26(H26), C28(H28), C19(H19), C5(H5),
 C27(H27), C4(H4)
;
_shelx_res_checksum              26702
_olex2_submission_original_sample_id 'compound 2'
_olex2_submission_special_instructions 'No special instructions were received'