Conformational and photosensitive adjustment of the 4,4′-bipyridinium in Mn(ii) coordination complexes
Jin, Xu-Hui; Sun, Jian-Ke; Xu, Xi-Ming; Li, Zhao-Hui; Zhang, Jie; Chemical Communications 46 (2010) 4695–4697; doi:10.1039/c0cc00135j

data_7111658
_publ_section_title
;
 Conformational and photosensitive adjustment of the
 4,4&#x2032;-bipyridinium in Mn(ii) coordination complexes
;
_journal_issue                   26
_journal_name_full               'Chemical Communications'
_journal_page_first              4695
_journal_page_last               4697
_journal_paper_doi               10.1039/c0cc00135j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C54 H70 Cl2 Mn N6 O28'
_chemical_formula_sum            'C54 H70 Cl2 Mn N6 O28'
_chemical_formula_weight         1377.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.076(6)
_cell_length_b                   18.275(6)
_cell_length_c                   18.908(6)
_cell_measurement_reflns_used    5147
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4217
_cell_measurement_theta_min      2.4254
_cell_volume                     6246(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49522
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(R.H. Blessing, 1995&1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             2764
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1300
_refine_diff_density_max         2.053
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         14232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1748P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2361
_refine_ls_wR_factor_ref         0.2647
_reflns_number_gt                10771
_reflns_number_total             14232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00135Jsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_cell_volume        6246(3)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7111658