Experimental and theoretical insights into Co-Ln magnetic exchange and the rare slow-magnetic relaxation behavior of [CoII2Pr]<sup>2+</sup> in a series of linear [CoII2Ln]<sup>2+</sup> complexes.
Ahmed, Naushad; Uddin Ansari, Kamal; Dalton transactions (Cambridge, England : 2003) 51 (2022) 4122–4134; doi:10.1039/d1dt03573h

data_7709409
_publ_section_title
;
 Experimental and theoretical insights into Co-Ln magnetic exchange and
 the rare slow-magnetic relaxation behavior of [CoII2Pr]<sup>2+</sup> in a
 series of linear [CoII2Ln]<sup>2+</sup> complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4122
_journal_page_last               4134
_journal_paper_doi               10.1039/d1dt03573h
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C60 H56 Co2 La N5 O15, 2(N O3)'
_chemical_formula_sum            'C60 H56 Co2 La N7 O21'
_chemical_formula_weight         1467.88
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-24 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                85.942(7)
_cell_angle_beta                 87.626(7)
_cell_angle_gamma                61.386(4)
_cell_formula_units_Z            2
_cell_length_a                   12.704(2)
_cell_length_b                   13.2508(19)
_cell_length_c                   21.871(4)
_cell_measurement_reflns_used    8631
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.1
_cell_volume                     3223.8(9)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50130
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.193
_diffrn_reflns_theta_min         3.078
_diffrn_source                   MicroMax003_Mo
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'Orange Red'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.113
_platon_squeeze_details
;
TITL MS-NA-CO-LA-H2L-RE
CELL   12.7040   13.2508   21.8710     85.94     87.63     61.39
SPGR P-1
C101 0.848 0.639 0.446 !      10.02 eA-3
C102 0.963 0.645 0.436 !       7.70 eA-3
C103 0.878 0.029 0.172 !       3.95 eA-3
Q104 0.984 0.049 0.129 !       3.62 eA-3
C105 0.853 0.937 0.024 !       3.45 eA-3
C106 0.139 0.896 0.054 !       2.99 eA-3
C107 0.141 0.948 0.105 !       2.96 eA-3
C108 0.892 0.950 0.149 !       2.89 eA-3
C109 0.013 0.980 0.155 !       1.91 eA-3
C110 0.037 0.015 0.106 !       1.88 eA-3
C111 0.118 0.984 0.040 !       1.78 eA-3
C112 0.061 0.981 0.144 !       1.64 eA-3
C113 0.926 0.580 0.473 !       1.50 eA-3
Q114 0.103 0.822 0.094 !       1.21 eA-3
C115 0.039 0.905 0.142 !       1.12 eA-3
Q116 0.864 0.189 0.155 !       1.11 eA-3
Q117 0.391 0.420 0.234 !       1.06 eA-3
Q118 0.065 0.490 0.484 !       1.06 eA-3
Q119 0.049 0.719 0.265 !       1.04 eA-3
C120 0.999 0.561 0.477 !       1.02 eA-3
Q121 0.386 0.358 0.286 !       0.98 eA-3
Q122 0.047 0.767 0.305 !       0.96 eA-3
C123 0.060 0.938 0.085 !       0.94 eA-3
Q124 0.465 0.345 0.257 !       0.91 eA-3
Q125 0.030 0.578 0.417 !       0.91 eA-3
Q126 0.583 0.515 0.211 !       0.88 eA-3
Q127 0.254 0.203 0.313 !       0.86 eA-3
Q128 0.047 0.612 0.452 !       0.85 eA-3
C129 0.072 1.000 0.002 !       0.82 eA-3
Q130 0.615 0.917 0.343 !       0.82 eA-3
Q131 0.421 0.467 0.273 !       0.81 eA-3
Q132 0.498 0.422 0.210 !       0.81 eA-3
Q133 0.112 0.034 0.290 !       0.80 eA-3
Q134 0.333 0.672 0.225 !       0.80 eA-3
Q135 0.063 0.783 0.262 !       0.79 eA-3
Q136 0.774 0.718 0.428 !       0.77 eA-3
Q137 0.794 0.355 0.155 !       0.76 eA-3
C138 0.940 0.030 0.040 !       0.76 eA-3
Q139 0.524 0.629 0.439 !       0.76 eA-3
Q140 0.755 0.675 0.224 !       0.74 eA-3
Q141 0.786 0.893 0.220 !       0.73 eA-3
Q142 0.661 0.189 0.062 !       0.73 eA-3
Q143 0.319 0.409 0.288 !       0.72 eA-3
Q144 0.332 0.469 0.217 !       0.72 eA-3
Q145 0.498 0.453 0.274 !       0.72 eA-3
Q146 0.980 0.107 0.006 !       0.71 eA-3
Q147 0.920 0.113 0.118 !       0.70 eA-3
Q148 0.970 0.066 0.023 !       0.70 eA-3
Q149 0.916 0.188 0.049 !       0.70 eA-3
Q150 0.618 0.107 0.463 !       0.70 eA-3
Q151 0.390 0.344 0.243 !       0.69 eA-3
Q152 0.889 0.822 0.391 !       0.69 eA-3
Q153 0.919 0.875 0.016 !       0.68 eA-3
Q154 0.415 0.440 0.217 !       0.67 eA-3
Q155 0.079 0.420 0.297 !       0.67 eA-3
Q156 0.166 0.223 0.132 !       0.66 eA-3
Q157 0.463 0.312 0.227 !       0.65 eA-3
Q158 0.477 1.003 0.314 !       0.64 eA-3
Q159 0.934 0.306 0.429 !       0.64 eA-3
Q160 0.361 0.294 0.256 !       0.64 eA-3
Q161 0.288 0.328 0.224 !       0.64 eA-3
Q162 0.088 0.721 0.209 !       0.64 eA-3
C163 0.884 0.924 0.115 !       0.64 eA-3
Q164 0.193 0.887 0.087 !       0.63 eA-3
Q165 0.316 0.374 0.249 !       0.63 eA-3
Q166 0.968 0.920 0.024 !       0.63 eA-3
Q167 0.784 0.905 0.275 !       0.63 eA-3
Q168 0.817 0.141 0.055 !       0.62 eA-3
Q169 0.933 0.504 0.470 !       0.61 eA-3
Q170 0.453 0.408 0.445 !       0.61 eA-3
Q171 0.962 0.733 0.240 !       0.61 eA-3
Q172 0.921 0.889 0.178 !       0.61 eA-3
Q173 0.083 0.454 0.280 !       0.60 eA-3
C174 0.020 0.876 0.108 !       0.60 eA-3
Q175 0.235 0.454 0.256 !       0.60 eA-3
Q176 0.423 0.188 0.423 !       0.60 eA-3
Q177 0.543 0.558 0.350 !       0.60 eA-3
Q178 0.704 0.717 0.088 !       0.60 eA-3
Q179 0.594 0.217 0.053 !       0.60 eA-3
Q180 0.102 0.050 0.077 !       0.60 eA-3
Q181 0.992 0.156 0.001 !       0.60 eA-3
Q182 0.798 0.035 0.015 !       0.60 eA-3
Q183 0.996 0.656 0.256 !       0.60 eA-3
Q184 0.747 0.928 0.321 !       0.59 eA-3
Q185 0.079 0.781 0.035 !       0.59 eA-3
Q186 0.017 0.748 0.209 !       0.59 eA-3
Q187 0.030 0.019 0.312 !       0.59 eA-3
Q188 0.868 0.316 0.440 !       0.59 eA-3
C189 1.000 1.000 0.000 !       0.59 eA-3
Q190 0.881 0.887 0.063 !       0.59 eA-3
Q191 0.279 0.311 0.275 !       0.59 eA-3
Q192 0.193 0.263 0.181 !       0.58 eA-3
Q193 0.472 0.338 0.305 !       0.58 eA-3
Q194 0.945 0.082 0.077 !       0.58 eA-3
Q195 0.846 0.087 0.210 !       0.57 eA-3
Q196 0.900 0.596 0.143 !       0.57 eA-3
Q197 0.118 0.154 0.367 !       0.57 eA-3
Q198 0.862 0.548 0.174 !       0.57 eA-3
Q199 0.843 0.467 0.205 !       0.57 eA-3
;
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         17267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0308P)^2^+5.2193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15459
_reflns_number_total             17267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03573h2.cif
_cod_data_source_block           Co2La_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' 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 7709409--7709411.cif.
;
_cod_database_code               7709409
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.873
_shelx_estimated_absorpt_t_min   0.771
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C44(H44A,H44B), C64(H64A,H64B), C84(H84A,H84B)
2.b Me refined with riding coordinates:
 C45(H45A,H45B,H45C), C65(H65A,H65B,H65C)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12A), C13(H13A), C14(H14A), C17(H17A), C19(H19A), C20(H20A), C21(H21A),
 C22(H22A), O13(H13), C32(H32A), C33(H33A), C34(H34A), C37(H37A), C39(H39A),
 C40(H40A), C41(H41A), C42(H42A), O33(H33), C52(H52A), C53(H53A), C54(H54A),
 C57(H57A), C59(H59A), C60(H60A), C61(H61A), C62(H62A), O53(H53), C72(H72A),
 C73(H73A), C74(H74A), C77(H77A), C79(H79A), C80(H80A), C81(H81A), C82(H82A),
 O73(H73)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C85(H85A,H85B,H85C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'