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_7033527
_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 Mn10 N12 O24), 3(C3 H7 N O), 0.5(H2 O)'
_chemical_formula_sum            'C121 H94 Mn10 N15 O27.5'
_chemical_formula_weight         2747.51
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.2948(3)
_cell_length_b                   28.2948(3)
_cell_length_c                   28.2948(3)
_cell_measurement_reflns_used    3246
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.8397
_cell_measurement_theta_min      2.9623
_cell_volume                     22652.7(4)
_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)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.1464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21034
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         2.968
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             11160
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7709
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.0844
_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^)+(0.0965P)^2^+23.8926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3366
_reflns_number_total             7709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02999b1.cif
_cod_data_source_block           Mn10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033526--7033528.cif.
;
_cod_original_cell_volume        22652.7(7)
_cod_database_code               7033527
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              8611