New organometallic ruthenium(ii) complexes containing chelidonic acid (4-oxo-4H-pyran-2,6-dicarboxylic acid): synthesis, structure and in vitro biological activity
Kamatchi, Thangavel Sathiya; Kalaivani, Palaniappan; Poornima, Paramasivan; Padma, Viswanadha Vijaya; Fronczek, Frank R.; Natarajan, Karuppannan; RSC Adv. 4 (2014) 2004–; doi:10.1039/C3RA43865A

data_7239240
_publ_section_title
;
 New organometallic ruthenium(ii) complexes containing chelidonic acid
 (4-oxo-4H-pyran-2,6-dicarboxylic acid): synthesis, structure and in vitro
 biological activity
;
_journal_issue                   4
_journal_name_full               'RSC Adv.'
_journal_page_first              2004
_journal_paper_doi               10.1039/C3RA43865A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C46 H35 N O7 P2 Ru, 2(C2 H3 N), H2 O'
_chemical_formula_sum            'C50 H43 N3 O8 P2 Ru'
_chemical_formula_weight         976.88
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2610(3)
_cell_length_b                   18.5190(4)
_cell_length_c                   16.2330(3)
_cell_measurement_reflns_used    4548
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      34.1
_cell_measurement_theta_min      2.5
_cell_volume                     4587.75(16)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \w scans with \k offsets'
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28264
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.1
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.467(16)
_refine_ls_extinction_coef       0.00232(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         8448
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+4.8513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                8006
_reflns_number_total             8448
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3ra43865a.txt
_cod_data_source_block           2PO
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     'C 2c -2 '
_cod_original_sg_symbol_H-M      'C m c 21 '
_cod_database_code               7239240