Synthesis, crystal structure and magnetic studies of tetranuclear hydroxo and ligand bridged [Co4(μ3-OH)2(μ2-dea)2(L-L)4]4Cl·8H2O [L-L = 2,2'-bipyridine or 1,10-phenanthroline] complexes with mixed valence defect dicubane core.
Siddiqi, Zafar A.; Siddique, Armeen; Shahid, M.; Khalid, Mohd; Sharma, Prashant K.; Anjuli,; Ahmad, Musheer; Kumar, Sarvendra; Lan, Yanhua; Powell, Annie K.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9513–9522; doi:10.1039/c3dt50854d

data_7021520
_publ_section_title
;
 Synthesis, crystal structure and magnetic studies of tetranuclear hydroxo
 and ligand bridged [Co4(\m3-OH)2(\m2-dea)2(L-L)4]4Cl&#x00B7;8H2O [L-L =
 2,2'-bipyridine or 1,10-phenanthroline] complexes with mixed valence
 defect dicubane core.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9513
_journal_page_last               9522
_journal_paper_doi               10.1039/c3dt50854d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C56 H52 Cl4 Co4 N10 O20'
_chemical_formula_weight         1562.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.667(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.483(2)
_cell_length_b                   13.791(2)
_cell_length_c                   15.873(2)
_cell_measurement_reflns_used    4001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.60
_cell_volume                     3341.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17660
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                4910
_reflns_number_total             6212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50854d.txt
_cod_data_source_block           18juld
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3341.2(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7021520