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_7103793
_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     '[C68 H88 Cu2 N4 O4], 1.5 THF'
_chemical_formula_sum            'C74 H100 Cu2 N4 O5.5'
_chemical_formula_weight         1260.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.51(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2345(12)
_cell_length_b                   18.903(2)
_cell_length_c                   24.840(3)
_cell_measurement_reflns_used    28412
_cell_measurement_temperature    100(2)
_cell_volume                     7153.1(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\w, 268 frames a 1 deg./69 sec.'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46103
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   'Not measured'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       'opaque bock'
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         19318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_obs          0.0472
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+4.1783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1307
_refine_ls_wR_factor_obs         0.1196
_reflns_number_observed          13720
_reflns_number_total             19375
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b300792h.txt
_cod_data_source_block           1
_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^)+(0.0582P)^2^+4.1783P] 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^)+(0.0582P)^2^+4.1783P] 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)/c
_cod_original_formula_sum        'C74 H100 Cu2 N4 O5.50'
_cod_database_code               7103793