Regiospecific Oximato Coordination at the Oxygen Site: Ligand Design and Low-Spin MnII and FeII/III Species
Sanjib Ganguly; Soma Karmakar; Chandan Kumar Pal; Animesh Chakravorty; Inorganic Chemistry 38 (1999) 5984–5987; doi:10.1021/ic9907011

data_4322551
_publ_section_title
;
 Regiospecific Oximato Coordination at the Oxygen Site: Ligand Design and
 Low-Spin MnII and FeII/III Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5984
_journal_page_last               5987
_journal_paper_doi               10.1021/ic9907011
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C25 H19 Cl2 Mn N8 O2'
_chemical_formula_weight         589.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
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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                 93.01(4)
_cell_angle_gamma                90.00
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_cell_length_a                   14.142(7)
_cell_length_b                   10.721(7)
_cell_length_c                   16.973(10)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
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_computing_data_collection       'Siemens Shelxtl-Plus,(Sheldrick, 1990)'
_computing_data_reduction        'Siemens Shelxtl-Plus,(Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V-5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL V-5.03 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXTL V-5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL V-5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_standards_decay_%        Nil
_diffrn_standards_interval_count 198
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_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       Parallelopiped
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_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+5.5581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1442
_refine_ls_wR_factor_obs         0.1251
_reflns_number_observed          1673
_reflns_number_total             2280
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9907011_1.cif
_cod_data_source_block           '[Mn(HL)2].CH2Cl2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (9 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (23
times).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+5.5581P] 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^)+(0.0579P)^2^+5.5581P] 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        2569.8(26)
_cod_database_code               4322551