Spontaneous resolution of a diastereomeric ruthenium(ii) complex with an atropisomeric 4,4?-biquinazoline ligand
Ademi, Ljumni; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Sylvia; Dalton Transactions  (2003) 4565–; doi:10.1039/b312125a

data_7013685
_publ_section_title
;
 Spontaneous resolution of a diastereomeric ruthenium(ii) complex with
 an atropisomeric 4,4?-biquinazoline ligand
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4565
_journal_paper_doi               10.1039/b312125a
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety
' [Ru(C10H8N2)2(C16H10N4)] 5/3PF6 1/3Cl 2(C2H3N) '
_chemical_formula_sum            'C20 H16 Cl0.17 F5 N5 P0.83 Ru0.5'
_chemical_formula_weight         503.63
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           214
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_symmetry_space_group_name_Hall  'I 4bd 2c 3'
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_audit_creation_date             03-19-08
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   30.143(2)
_cell_length_b                   30.143(2)
_cell_length_c                   30.143(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
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_computing_cell_refinement
;
EvalCCD
A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
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EvalCCD
A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
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CRYSTALS (Watkin et al 2001)
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_computing_structure_refinement
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CRYSTALS (Watkin et al 2001)
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_computing_structure_solution
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SIR92 (Altomare et al, 1994)
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_diffrn_ambient_temperature      173
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Enraf Nonius Kappa CCD
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_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
6.29    0.766     5.48
;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3597
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_cod_data_source_file            b312125a.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic ' changed to 'cubic' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        27387.4
_cod_original_sg_symbol_H-M      'I 41 3 2 '
_cod_original_formula_sum        ' C20 H16 Cl0.17 F5 N5 P0.83 Ru0.50 '
_cod_database_code               7013685