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_7706964
_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, 0.5(C13 H11 Co N7), C18 H4 Cr3 Mn3 O38, 0.5(C13 H11 N7)'
_chemical_formula_sum            'C57 H37 Co1.5 Cr3 Mn3 N21 O38'
_chemical_formula_weight         2033.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-15
_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                 117.388(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.6225(11)
_cell_length_b                   15.5013(3)
_cell_length_c                   28.2471(12)
_cell_measurement_reflns_used    4169
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      21.2520
_cell_measurement_theta_min      3.4920
_cell_volume                     10739.3(8)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.00(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_unetI/netI     0.2830
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            53497
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.049
_diffrn_reflns_theta_min         3.239
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       plate
_exptl_crystal_F_000             4070
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         27369
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.2659
_refine_ls_R_factor_gt           0.1445
_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^)+(0.1975P)^2^+16.3701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3823
_refine_ls_wR_factor_ref         0.4658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9797
_reflns_number_total             27369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00595b2.cif
_cod_data_source_block           mp68a_sq
_cod_depositor_comments
'Adding full bibliography for 7706962--7706965.cif.'
_cod_original_formula_sum        'C57 H37 Co1.50 Cr3 Mn3 N21 O38'
_cod_database_code               7706964
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.793
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C58-N28
 1.28 with sigma of 0.02
3. Others
 Fixed Sof: Co2(0.5) N18(0.5) N20(0.5) H20A(0.5) H20B(0.5) N21(0.5) H21A(0.5)
 H21B(0.5) N22(0.5) C58(0.5) N23(0.5) C59(0.5) N24(0.5) C60(0.5) N25(0.5)
 N26(0.5) C66(0.5) C67(0.5) H67(0.5) C68(0.5) H68(0.5) C69(0.5) H69(0.5)
 C70(0.5) H70(0.5) N27(0.5) H27A(0.5) H27B(0.5) N28(0.5) H28A(0.5) H28B(0.5)
 C47(0.5) N17(0.5) C45(0.5) N16(0.5) C46(0.5) N15(0.5) C48(0.5) C49(0.5)
 H49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C52(0.5) C54(0.5) H54(0.5)
 C55(0.5) H55(0.5) C56(0.5) H56(0.5) C57(0.5) H57(0.5) N19(0.5) C53(0.5)
 C61(0.5) C62(0.5) H62(0.5) C63(0.5) H63(0.5) C64(0.5) H64(0.5) C65(0.5)
4.a Rotating group:
 O37(H37A,H37B), O38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C68(H68), C69(H69), C70(H70), C23(H23), C24(H24), C25(H25),
 C28(H28), C29(H29), C30(H30), C31(H31), C36(H36), C37(H37), C38(H38), C41(H41),
  C42(H42), C43(H43), C44(H44), C49(H49), C50(H50), C51(H51), C54(H54),
 C55(H55), C56(H56), C57(H57), C62(H62), C63(H63), C64(H64)
4.c Fitted hexagon refined as free rotating group:
 N22(C58,N23,C59,N24,C60), N26(C66,C67,C68,C69,C70), C47(N17,C45,N16,C46,N15),
 C54(C55,C56,C57,N19,C53)
4.d X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N7(H7A,H7B), N13(H13A,H13B), N14(H14A,H14B), N20(H20A,H20B),
 N21(H21A,H21B), N27(H27A,H27B), N28(H28A,H28B)
;
_shelx_res_checksum              61047
_shelx_fab_checksum              71175
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'