Insertion of single-ion magnets based on mononuclear Co(II) complexes into ferromagnetic oxalate-based networks.
Palacios-Corella, M; García-López, V; Sánchez-Sánchez, C; Clemente-Juan, J M; Clemente-León, M; Coronado, E.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5931–5942; doi:10.1039/d1dt00595b

data_7706965
_publ_section_title
;
 Insertion of single-ion magnets based on mononuclear Co(II) complexes
 into ferromagnetic oxalate-based networks.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5931
_journal_page_last               5942
_journal_paper_doi               10.1039/d1dt00595b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C26 H22 Co N14, 0.25(C48 Cr8 Mn8 O96)'
_chemical_formula_sum            'C39 H25 Co Cr2 Mn2 N15 O33'
_chemical_formula_weight         1504.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-03-03
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-15 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4566(8)
_cell_length_b                   15.5539(6)
_cell_length_c                   22.9545(9)
_cell_measurement_reflns_used    6559
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.7160
_cell_measurement_theta_min      3.5070
_cell_volume                     6946.6(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type
'Supernova, Single source at offset, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3327
_diffrn_reflns_av_unetI/netI     0.1978
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            149747
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.913
_diffrn_reflns_theta_min         3.264
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       needle
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
TITL mp681a    P n n a      R = 0.20
CELL   19.4566   15.5539   22.9545     90.00     90.00     90.00
SPGR Pnna
C101 0.629 0.250 0.250 !       8.22 eA-3
C102 0.921 0.393 0.775 !       5.69 eA-3
C103 0.411 0.875 0.407 !       5.59 eA-3
C104 0.940 0.875 0.314 !       5.50 eA-3
C105 1.011 0.124 0.469 !       4.82 eA-3
C106 0.465 0.590 0.081 !       4.81 eA-3
C107 0.039 0.285 0.576 !       3.36 eA-3
C108 0.859 0.250 0.750 !       3.27 eA-3
C109 1.005 0.691 0.412 !       3.06 eA-3
C110 0.523 0.345 0.430 !       2.96 eA-3
C111 0.005 0.012 0.414 !       2.96 eA-3
C112 0.013 0.751 0.415 !       2.96 eA-3
C113 0.006 0.018 0.384 !       2.93 eA-3
C114 0.301 0.107 0.194 !       2.82 eA-3
C115 0.213 0.577 0.304 !       2.79 eA-3
C116 0.704 0.596 0.656 !       2.64 eA-3
C117 0.500 0.903 0.945 !       2.63 eA-3
Q118 0.750 0.502 0.562 !       2.62 eA-3
C119 0.512 0.625 0.581 !       2.57 eA-3
Q120 0.224 0.581 0.384 !       2.48 eA-3
C121 0.222 0.955 0.138 !       2.46 eA-3
C122 0.046 0.720 0.411 !       2.45 eA-3
C123 0.365 0.262 0.315 !       2.34 eA-3
C124 0.048 0.729 0.110 !       2.32 eA-3
C125 0.053 0.613 0.180 !       2.31 eA-3
C126 0.992 0.298 0.890 !       2.23 eA-3
C127 0.472 0.217 0.118 !       2.14 eA-3
Q128 0.802 0.385 0.733 !       2.08 eA-3
Q129 0.378 0.624 0.835 !       2.05 eA-3
C130 0.174 0.643 0.359 !       2.01 eA-3
C131 0.896 0.782 0.420 !       1.93 eA-3
C132 0.750 0.015 0.843 !       1.88 eA-3
C133 0.856 0.187 0.845 !       1.87 eA-3
C134 0.029 0.565 0.073 !       1.85 eA-3
C135 0.965 0.720 0.121 !       1.80 eA-3
C136 0.100 0.309 0.936 !       1.80 eA-3
Q137 0.427 0.065 0.499 !       1.78 eA-3
C138 0.780 0.483 0.701 !       1.75 eA-3
Q139 0.605 0.374 0.094 !       1.70 eA-3
C140 0.470 0.032 0.389 !       1.69 eA-3
C141 0.591 0.173 0.409 !       1.69 eA-3
Q142 0.404 0.905 0.643 !       1.66 eA-3
C143 0.560 0.176 0.057 !       1.66 eA-3
C144 0.523 0.404 0.173 !       1.66 eA-3
C145 0.247 0.485 0.384 !       1.64 eA-3
C146 0.422 0.080 0.389 !       1.63 eA-3
Q147 0.539 0.609 0.023 !       1.63 eA-3
C148 0.396 0.362 0.403 !       1.63 eA-3
Q149 0.518 0.253 0.010 !       1.58 eA-3
Q150 0.942 0.066 0.540 !       1.58 eA-3
Q151 0.558 0.559 0.962 !       1.58 eA-3
C152 0.375 0.327 0.275 !       1.57 eA-3
Q153 0.615 0.077 0.437 !       1.56 eA-3
C154 0.469 0.779 0.961 !       1.55 eA-3
C155 0.032 0.592 0.112 !       1.55 eA-3
C156 0.955 0.372 0.941 !       1.55 eA-3
C157 0.839 0.360 0.721 !       1.54 eA-3
C158 0.130 0.672 0.383 !       1.54 eA-3
C159 0.377 0.713 0.797 !       1.54 eA-3
Q160 0.876 0.640 0.124 !       1.51 eA-3
Q161 0.057 0.610 0.439 !       1.50 eA-3
C162 0.073 0.641 0.099 !       1.50 eA-3
Q163 0.056 0.531 0.093 !       1.50 eA-3
C164 0.050 0.296 0.953 !       1.49 eA-3
Q165 0.908 0.438 0.802 !       1.48 eA-3
C166 0.536 0.503 0.065 !       1.47 eA-3
C167 0.612 0.793 0.846 !       1.47 eA-3
C168 0.012 0.262 0.952 !       1.46 eA-3
Q169 0.313 0.267 0.235 !       1.46 eA-3
Q170 0.690 0.309 0.093 !       1.45 eA-3
C171 0.507 0.467 0.072 !       1.45 eA-3
C172 0.686 0.952 0.821 !       1.44 eA-3
Q173 0.311 0.157 0.211 !       1.44 eA-3
Q174 0.028 0.780 0.046 !       1.43 eA-3
Q175 0.658 0.406 0.187 !       1.43 eA-3
Q176 0.422 0.551 0.960 !       1.42 eA-3
C177 0.056 0.156 0.572 !       1.41 eA-3
C178 0.890 0.658 0.019 !       1.41 eA-3
Q179 0.605 0.280 0.030 !       1.41 eA-3
Q180 0.918 0.530 0.140 !       1.41 eA-3
C181 0.419 0.671 0.883 !       1.39 eA-3
C182 0.997 0.250 0.781 !       1.39 eA-3
C183 0.019 0.958 0.494 !       1.37 eA-3
C184 0.660 0.908 0.825 !       1.36 eA-3
Q185 0.066 0.064 0.482 !       1.36 eA-3
C186 0.450 0.753 0.843 !       1.35 eA-3
C187 0.968 0.718 0.199 !       1.35 eA-3
Q188 0.547 0.219 0.493 !       1.34 eA-3
C189 0.491 0.140 0.403 !       1.34 eA-3
C190 0.416 0.392 0.137 !       1.34 eA-3
C191 0.877 0.671 0.194 !       1.33 eA-3
C192 0.428 0.317 0.133 !       1.33 eA-3
Q193 0.577 0.175 0.269 !       1.33 eA-3
Q194 0.993 0.908 0.701 !       1.32 eA-3
C195 0.374 0.141 0.150 !       1.31 eA-3
C196 0.086 0.201 0.631 !       1.31 eA-3
Q197 0.446 0.286 0.053 !       1.31 eA-3
C198 0.970 0.279 0.858 !       1.30 eA-3
Q199 0.349 0.669 0.991 !       1.30 eA-3
;
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         8086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2034
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1328P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3047
_reflns_number_total             8086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00595b2.cif
_cod_data_source_block           mp681a_sq
_cod_depositor_comments
'Adding full bibliography for 7706962--7706965.cif.'
_cod_database_code               7706965
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.875
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19)
2.b X=CH2 refined with riding coordinates:
 N6(H6a,H6b), N7(H7a,H7b)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'