A unique series of dinuclear transition metal–polyradical complexes with a m-phenylenediamine spacer and their catalytic reactivity
Mukherjee, Soumen; Rentschler, Eva; Weyhermüller, Thomas; Wieghardt, Karl; Chaudhuri, Phalguni; Chemical Communications (Cambridge, United Kingdom)  (2003) 1828–1829; doi:10.1039/b300792h

data_7103792
_publ_section_title
;
 A unique series of dinuclear transition metal--polyradical complexes with
 a m-phenylenediamine spacer and their catalytic reactivity
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1828
_journal_page_last               1829
_journal_paper_doi               10.1039/b300792h
_journal_year                    2003
_chemical_formula_structural     '[C102 H132 Mn2 N6 O6], 0.5 CH2CL2'
_chemical_formula_sum            'C102.5 H133 Cl Mn2 N6 O6'
_chemical_formula_weight         1690.48
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.43(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.0716(9)
_cell_length_b                   15.7152(6)
_cell_length_c                   26.2842(12)
_cell_measurement_temperature    100(2)
_cell_volume                     9982.8(7)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '705 images at 0.5 deg. in \w and 80 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56918
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   'not corrected'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             3620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         12926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_obs          0.0592
_refine_ls_shift/esd_max         -0.125
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+14.6399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1444
_refine_ls_wR_factor_obs         0.1236
_reflns_number_observed          8962
_reflns_number_total             13020
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b300792h.txt
_cod_data_source_block           6
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+14.6399P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+14.6399P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C102.50 H133 Cl Mn2 N6 O6'
_cod_database_code               7103792