Zinc, cadmium and mercury complexes of redox-active cyanomanganese carbonyl ligands: intramolecular electron transfer through tetrahedral d10 metal centres
Connelly, Neil G.; Lewis, Gareth R.; Moreno, M. Teresa; Orpen, A. Guy; Journal of the Chemical Society, Dalton Transactions  (1998) 1905–; doi:10.1039/a800762d

data_7027995
_publ_section_title
;
 Zinc, cadmium and mercury complexes of redox-active cyanomanganese
 carbonyl ligands: intramolecular electron transfer through tetrahedral
 d10 metal centres&#x200A;
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1905
_journal_paper_doi               10.1039/a800762d
_journal_year                    1998
_chemical_formula_sum            'C56 H48 Br2 Mn N O2 P4 Zn'
_chemical_formula_weight         1170.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                79.12(2)
_cell_angle_beta                 83.13(3)
_cell_angle_gamma                64.25(2)
_cell_formula_units_Z            2
_cell_length_a                   13.332(5)
_cell_length_b                   14.664(4)
_cell_length_c                   14.992(3)
_cell_measurement_reflns_used    185
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.93
_cell_volume                     2590.1(14)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12458
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    2.415
_exptl_absorpt_correction_T_max  0.8219
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.596
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.218
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_obs          0.0590
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+13.5804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1364
_refine_ls_wR_factor_obs         0.1121
_reflns_number_observed          6814
_reflns_number_total             8793
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            d800762sup1.cif
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+13.5804P] 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^)+(0.0194P)^2^+13.5804P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2590.0(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027995