Trinuclear Mn(II) complex with paramagnetic bridging 1,2,3-dithiazolyl ligands
David S. Sullivan; Rodolphe Clerac; Michael Jennings; Alan J. Lough; Kathryn E. Preuss; Chem.Commun. 48 (2012) 10963–; doi:10.1039/c2cc35869g

data_7108540
_publ_section_title
;
 Trinuclear Mn(II) complex with paramagnetic bridging 1,2,3-dithiazolyl
 ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              10963
_journal_paper_doi               10.1039/c2cc35869g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C12 H10 Br N O2,0.5(H2O)'
_chemical_formula_sum            'C12 H11 Br N O2.5'
_chemical_formula_weight         289.13
_chemical_melting_point          227.0(10)
_chemical_name_common
2-amino-3-bromo-6,7-dimethylnapthalene-1,4-dione
_chemical_name_systematic
;
2-amino-3-bromo-6,7-dimethylnapthalene-1,4-dione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.0880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.72070(7)
_cell_length_b                   13.73969(16)
_cell_length_c                   21.1400(2)
_cell_measurement_reflns_used    11776
_cell_measurement_temperature    149.9
_cell_measurement_theta_max      76.5308
_cell_measurement_theta_min      4.1898
_cell_volume                     2236.83(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      149.9
_diffrn_detector_area_resol_mean 10.3693
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18184
_diffrn_reflns_theta_full        76.73
_diffrn_reflns_theta_max         76.73
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    4.942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Abspack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0288P)^2^+8.3145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                2338
_reflns_number_total             2345
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc35869g.txt
_cod_data_source_block           two
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '226-228' was changed to '227.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7108540