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_7706962
_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(C2 H3 N), 2(Cl O4)'
_chemical_formula_sum            'C27 H23.5 Cl2 Co N14.5 O8'
_chemical_formula_weight         808.93
_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             2021-03-12
_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                 98.895(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8849(2)
_cell_length_b                   33.6403(5)
_cell_length_c                   15.7252(2)
_cell_measurement_reflns_used    15230
_cell_measurement_temperature    120.3(6)
_cell_measurement_theta_max      25.7770
_cell_measurement_theta_min      3.4960
_cell_volume                     7779.42(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64541
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         3.299
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         17831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0600P)^2^+2.7851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12084
_reflns_number_total             17831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00595b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7706962--7706965.cif.'
_cod_original_formula_sum        'C27 H23.50 Cl2 Co N14.50 O8'
_cod_database_code               7706962
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.904
_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 C(H,H,H) groups
2. Others
 Fixed Sof: O5A(0.5) O5B(0.5) O6A(0.5) O6B(0.5) O7A(0.5) O7B(0.5) O8A(0.5)
 O8B(0.5) O9A(0.5) O9B(0.5) O10A(0.5) O10B(0.5) O11A(0.5) O11B(0.5) O12A(0.5)
 O12B(0.5) O14A(0.5) O14B(0.5) O15A(0.5) O15B(0.5) O16A(0.5) O16B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C31(H31), C32(H32),
  C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C44(H44), C45(H45),
 C46(H46), C49(H49), C50(H50), C51(H51), C52(H52)
3.b 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)
3.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC)
;
_shelx_res_checksum              62879
_shelx_fab_checksum              97170
_olex2_submission_special_instructions 'No special instructions were received'