Structural and magnetic properties of Co3(dpa)4Br2 †
Clérac, Rodolphe; Cotton, F. Albert; Daniels, Lee M.; Dunbar, Kim R.; Murillo, Carlos A.; Wang, Xiaoping; Journal of the Chemical Society, Dalton Transactions  (2001) 386–; doi:10.1039/b007876j

data_7702462
_publ_section_title
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 Structural and magnetic properties of Co3(dpa)4Br2&#x200A;&#x2020;
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_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              386
_journal_paper_doi               10.1039/b007876j
_journal_year                    2001
_chemical_compound_source        synthesis
_chemical_formula_structural     Co3(dpa)4Br2.1.75Tol.0.5Hex
_chemical_formula_sum            'C55.25 H53 Br2 Co3 N12'
_chemical_formula_weight         1221.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                81.049(6)
_cell_angle_beta                 82.046(7)
_cell_angle_gamma                62.464(5)
_cell_formula_units_Z            4
_cell_length_a                   17.200(5)
_cell_length_b                   18.383(6)
_cell_length_c                   19.385(6)
_cell_measurement_reflns_used    6372
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.652
_cell_measurement_theta_min      2.332
_cell_volume                     5353(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SADABS
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30543
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.461
_exptl_absorpt_correction_T_max  0.7765
_exptl_absorpt_correction_T_min  0.4275
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       plate
_exptl_crystal_F_000             2478
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.273
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         18590
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.276
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_obs          0.0527
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1352
_refine_ls_wR_factor_obs         0.1128
_reflns_number_observed          9083
_reflns_number_total             18590
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007876j.txt
_cod_data_source_block           1-1.75C7H8.0.5C6H14_at_295K
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0441P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. A new data item '_refine_ls_weighting_details' was created
with the value set to 'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        5353.5(28)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702462