Triphenylboron adducts of redox-active cyanomanganese ligands †
Bellamy, Dena; Connelly, Neil G.; Hicks, Owen M.; Orpen, A. Guy; Journal of the Chemical Society, Dalton Transactions  (1999) 3185–; doi:10.1039/a902478f

data_7027428
_publ_section_title
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 Triphenylboron adducts of redox-active cyanomanganese
 ligands&#x200A;&#x2020;
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3185
_journal_paper_doi               10.1039/a902478f
_journal_year                    1999
_chemical_formula_sum            'C43 H37 B Mn N2 O4 P'
_chemical_formula_weight         742.45
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 96.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.100(3)
_cell_length_b                   17.727(5)
_cell_length_c                   42.363(9)
_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -47
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_diffrn_reflns_theta_min         1.50
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_exptl_absorpt_correction_T_max  .916
_exptl_absorpt_correction_T_min  .736
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_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       tablet
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_exptl_crystal_size_max          .5
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_exptl_crystal_size_min          .2
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_refine_diff_density_min         -0.313
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10652
_refine_ls_number_restraints     18
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_refine_ls_R_factor_all          0.1244
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+5.5631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1737
_refine_ls_wR_factor_obs         0.1491
_reflns_number_observed          6315
_reflns_number_total             10652
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            902478Fsup1.cif
_cod_data_source_block           summer95
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoclinic1' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+5.5631P] 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^)+(0.0739P)^2^+5.5631P] 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        7542.7(36)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7027428