Effect of linear and non-linear pseudohalides on the structural and magnetic properties of Co(ii) hexacoordinate single-molecule magnets.
Váhovská, L; Vitushkina, S.; Potočňák, I; Trávníček, Z; Herchel, R.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1498–1512; doi:10.1039/c7dt04256f

data_7045101
_publ_section_title
;
 Effect of linear and non-linear pseudohalides on the structural and
 magnetic properties of Co(ii) hexacoordinate single-molecule magnets.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1498
_journal_page_last               1512
_journal_paper_doi               10.1039/c7dt04256f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C24 H24 Co N12 O2, 2(C6 N5), 2(H2O)'
_chemical_formula_sum            'C36 H28 Co N22 O4'
_chemical_formula_weight         891.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_symmetry_space_group_name_H-M   'P -1'
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2017-12-18 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
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_cell_measurement_temperature    173(2)
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_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       prism
_exptl_crystal_F_000             457
_exptl_crystal_size_max          0.4556
_exptl_crystal_size_mid          0.3384
_exptl_crystal_size_min          0.2188
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.309
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_refine_ls_extinction_coef       0.0178(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0232P)^2^+0.3145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3586
_reflns_number_total             4180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04256f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7045101--7045106.cif.'
_cod_original_cell_volume        1009.48(17)
_cod_database_code               7045101
_shelx_shelxl_version_number     2014/7
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