Self-assembly of arene ruthenium acylpyrazolone fragments to tetranuclear metallacycles. Molecular structures and solid-state (15)N CPMAS NMR correlations.
Pettinari, Riccardo; Marchetti, Fabio; Pettinari, Claudio; Condello, Francesca; Skelton, Brian W.; White, Allan H.; Chierotti, Michele R.; Gobetto, Roberto; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3974–3982; doi:10.1039/c6dt00168h

data_7038245
_publ_section_title
;
 Self-assembly of arene ruthenium acylpyrazolone fragments to tetranuclear
 metallacycles. Molecular structures and solid-state (15)N CPMAS NMR
 correlations.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3974
_journal_page_last               3982
_journal_paper_doi               10.1039/c6dt00168h
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        Henj471A
_chemical_formula_moiety         'C14 H10 Br2 O3 S1'
_chemical_formula_sum            'C14 H10 Br2 O3 S'
_chemical_formula_weight         418.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-02-13
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_audit_update_record
;
2013-06-16 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   12.3339(4)
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_cell_measurement_theta_min      3
_cell_volume                     1399.06(7)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
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_diffrn_standards_number         0
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_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3428
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_refine_ls_R_factor_all          0.0332
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_refine_ls_shift/su_max          0.001527
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.00P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0700
_refine_ls_wR_factor_gt          0.0682
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_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2934
_reflns_number_total             3430
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3855(4)
_oxford_structure_analysis_title 'mg7002 in P2(1)/n'
_cod_data_source_file            c6dt00168h2.cif
_cod_data_source_block           MG7002
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038245--7038247.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C14 H10 Br2 O3 S1'
_cod_database_code               7038245
_audit_block_doi                 10.5517/cc10ql9m