A multifunctional magnetic material based on a solid solution of Fe(ii)/Co(ii) complexes with a macrocyclic cyclam-based ligand.
Drahoš, Bohuslav; Šalitroš, Ivan; Císařová, Ivana; Herchel, Radovan; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11147–11157; doi:10.1039/d1dt01534f

data_7707805
_publ_section_title
;
 A multifunctional magnetic material based on a solid solution of
 Fe(ii)/Co(ii) complexes with a macrocyclic cyclam-based ligand.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11147
_journal_page_last               11157
_journal_paper_doi               10.1039/d1dt01534f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C22 H34 Fe N6, 2(Cl O4), H2 O'
_chemical_formula_sum            'C22 H36 Cl2 Fe N6 O9'
_chemical_formula_weight         655.32
_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
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-22 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.212(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9415(6)
_cell_length_b                   14.1336(8)
_cell_length_c                   19.9165(12)
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    250.(2)
_cell_measurement_theta_max      25.9694
_cell_measurement_theta_min      2.5048
_cell_volume                     2798.4(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250.0
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45073
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.040
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5506
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0490P)^2^+3.1966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5081
_reflns_number_total             5506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01534f2.cif
_cod_data_source_block           01_250
_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 

 Adding full bibliography for 7707802--7707805.cif.
;
_cod_database_code               7707805
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.735
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6476(12)
 0.3524(12)
2. 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 O(H,H) groups
3. Rigid body (RIGU) restrains
 Cl2, O7, O5, O6, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2A, O6A, O5A, O7A, O8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(1)
 Sof(O9)=Sof(H9C)=Sof(H9D)=FVAR(1)
 Sof(O8A)=Sof(Cl2A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=1-FVAR(2)
 Sof(Cl2)=Sof(O5)=Sof(O6)=Sof(O8)=Sof(O7)=FVAR(2)
5.a Riding coordinates:
 O9(H9C,H9D), O9A(H9AA,H9AB)
5.b Ternary CH refined with riding coordinates:
 N2(H2), N4(H4)
5.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B), C11(H11A,H11B), C4(H4A,H4B), C2(H2A,H2B),
 C5(H5A,H5B), C9(H9A,H9B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C1(H1A,H1B),
 C8(H8A,H8B)
5.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C14(H14), C13(H13), C20(H20), C21(H21), C19(H19), C22(H22), C15(H15)
;
_shelx_res_checksum              46856
_shelx_hkl_checksum              73225
_olex2_submission_special_instructions 'No special instructions were received'