Novel N-bound thallium(I) complexes of redox-active cyanomanganese carbonyl ligands: cyanide as a μ3-κC∶κN∶κN triply bridging ligand
Connelly, Neil G.; Hicks, Owen M.; Lewis, Gareth R.; Moreno, M. Teresa; Orpen, A. Guy; Journal of the Chemical Society, Dalton Transactions  (1998) 1913–; doi:10.1039/a800765i

data_7028163
_publ_section_title
;
 Novel N-bound thallium(I) complexes of redox-active cyanomanganese
 carbonyl ligands: cyanide as a \m3-\kC&#x2236;\kN&#x2236;\kN triply
 bridging ligand
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1913
_journal_paper_doi               10.1039/a800765i
_journal_year                    1998
_chemical_formula_sum            'C60 H60 F6 Mn N O3 P5 Tl'
_chemical_formula_weight         1357.68
_chemical_name_systematic
;  
 ?  
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1132(18)
_cell_length_b                   22.6366(21)
_cell_length_c                   28.0759(48)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      1.73
_cell_volume                     12147(3)
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51247
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_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0.0011(2)
_exptl_absorpt_coefficient_mu    3.050
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepipids
_exptl_crystal_F_000             5404
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
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_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         8419
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_refine_ls_R_factor_obs          0.1266
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_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+454.5083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2868
_refine_ls_wR_factor_obs         0.2836
_reflns_number_observed          7799
_reflns_number_total             8451
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            i800765sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

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^)+(0.0113P)^2^+454.5083P] 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^)+(0.0113P)^2^+454.5083P] 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        12147.3(3)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7028163