Structural diversity in manganese, iron and cobalt complexes of the ditopic 1,2-bis(2,2'-bipyridyl-6-yl)ethyne ligand and observation of epoxidation and catalase activity of manganese compounds.
Madhu, Vedichi; Ekambaram, Balaraman; Shimon, Linda J. W.; Diskin, Yael; Leitus, Gregory; Neumann, Ronny; Dalton transactions (Cambridge, England : 2003) 39 (2010) 7266–7275; doi:10.1039/b925129d

data_7025118
_publ_section_title
;
 Structural diversity in manganese, iron and cobalt complexes of the
 ditopic 1,2-bis(2,2'-bipyridyl-6-yl)ethyne ligand and observation of
 epoxidation and catalase activity of manganese compounds.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7266
_journal_page_last               7275
_journal_paper_doi               10.1039/b925129d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C66 H42 Fe2 N12, C0.80 H1.20 N0.40, C1.20 H1.80 N0.60, 4(C F3 O3 S)'
_chemical_formula_sum            'C72 H45 F12 Fe2 N13 O12 S4'
_chemical_formula_weight         1752.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 124.434(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.2541(7)
_cell_length_b                   10.5472(5)
_cell_length_c                   23.8490(8)
_cell_measurement_reflns_used    28126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.336
_cell_measurement_theta_min      2.404
_cell_volume                     3579.6(3)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27025
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9118
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.177
_refine_diff_density_min         -.726
_refine_diff_density_rms         .082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+9.8961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                4394
_reflns_number_total             7364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925129d.txt
_cod_data_source_block           n215
_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_sg_symbol_Hall     -P2yc
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7025118