pH-Switching of the luminescent, redox, and magnetic properties in a spin crossover cobalt(ii) molecular nanomagnet.
Rabelo, Renato; Toma, Luminita; Moliner, Nicolás; Julve, Miguel; Lloret, Francesc; Inclán, Mario; García-España, Enrique; Pasán, Jorge; Ruiz-García, Rafael; Cano, Joan; Chemical science 14 (2023) 8850–8859; doi:10.1039/d3sc02777e

data_1569588
_publ_section_title
;
 pH-Switching of the luminescent, redox, and magnetic properties in a spin
 crossover cobalt(ii) molecular nanomagnet.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              8850
_journal_page_last               8859
_journal_paper_doi               10.1039/d3sc02777e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C44 H28 Co N6 O4, 5(H2 O)'
_chemical_formula_sum            'C44 H38 Co N6 O9'
_chemical_formula_weight         853.65
_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
_audit_creation_date             2021-06-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-12-19 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                93.298(2)
_cell_angle_beta                 97.277(2)
_cell_angle_gamma                91.254(2)
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_cell_length_a                   8.7247(5)
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_cell_length_c                   16.4323(8)
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_cell_measurement_temperature    120.06
_cell_measurement_theta_max      40.738
_cell_measurement_theta_min      2.354
_cell_volume                     1913.99(18)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1745
_diffrn_reflns_av_unetI/netI     0.2312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            100316
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.738
_diffrn_reflns_theta_min         2.354
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       Plate
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         23465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.2509
_refine_ls_R_factor_gt           0.0987
_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^)+(0.0578P)^2^+2.2866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.2183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9769
_reflns_number_total             23465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02777e2.cif
_cod_data_source_block           compound_2_deprotonated
_cod_depositor_comments
'Adding full bibliography for 1569587--1569588.cif.'
_cod_database_code               1569588
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.600
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(O12)=1-FVAR(1)
 Sof(O11)=FVAR(1)
 Fixed Sof: O6(0.5) O7(0.5) O8(0.5) O10(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C42(H42), C43(H43)
;
_shelx_res_checksum              22027
_olex2_submission_special_instructions 'No special instructions were received'