Structural and magnetic properties of oxyquinolinate clusters of cobalt(ii) and manganese(ii) and serendipitous intake of carbonate during synthesis.
Khakhlary, Prithiviraj; E Anson, Christopher; Mondal, Abhishake; Powell, Annie K.; Baruah, Jubaraj B.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2964–2969; doi:10.1039/c4dt02999b

data_7033526
_publ_section_title
;
 Structural and magnetic properties of oxyquinolinate clusters of
 cobalt(ii) and manganese(ii) and serendipitous intake of carbonate during
 synthesis.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2964
_journal_page_last               2969
_journal_paper_doi               10.1039/c4dt02999b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'(C112 H72 Co10 N12 O24), 3(C3 H7 N O), 0.5(H2 O)'
_chemical_formula_sum            'C121 H94 Co10 N15 O27.5'
_chemical_formula_weight         2787.41
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2014-12-13 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_l_max       34
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         25.658
_diffrn_reflns_theta_min         3.240
_exptl_absorpt_coefficient_mu    1.538
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_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   psi-scan
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_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^)+(0.0466P)^2^+63.1140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4024
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7033526--7033528.cif.'
_cod_original_cell_volume        22235.7(10)
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