Synthesis, characterisation and antibacterial activity of [(p-cym)RuX(L)](+/2+) (X = Cl, H2O; L = bpmo, bpms) complexes.
Tripathy, Suman Kumar; Taviti, Ashoka Chary; Dehury, Niranjan; Sahoo, Anupam; Pal, Satyanaryan; Beuria, Tushar Kant; Patra, Srikanta; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5114–5124; doi:10.1039/c4dt03647f

data_7033835
_publ_section_title
;
 Synthesis, characterisation and antibacterial activity of
 [(p-cym)RuX(L)](+/2+) (X = Cl, H2O; L = bpmo, bpms) complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5114
_journal_page_last               5124
_journal_paper_doi               10.1039/c4dt03647f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C28 H38 N4 O2 Ru, 2(Cl O4)'
_chemical_formula_sum            'C28 H38 Cl2 N4 O10 Ru'
_chemical_formula_weight         762.59
_chemical_name_systematic        Ru_ani_aq
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                86.556(4)
_cell_angle_beta                 87.525(3)
_cell_angle_gamma                88.928(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5546(4)
_cell_length_b                   10.6513(5)
_cell_length_c                   15.9201(7)
_cell_measurement_reflns_used    5437
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6577
_cell_measurement_theta_min      3.0301
_cell_volume                     1615.53(12)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'Ortep-3 V2.02 (Farrugia,1997)'
_computing_publication_material  'Wingx V2013.3 (Farrugia,2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'SuperNova, Single source at offset),Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12711
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.721
_diffrn_reflns_theta_min         3.036
_diffrn_source                   'SuperNova (Mo) X-ray'
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       rod
_exptl_crystal_F_000             784
_exptl_crystal_recrystallization_method 'diffusion followed by slow evaporation'
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7299
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.4413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6015
_reflns_number_total             8361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03647f2.cif
_cod_data_source_block           SP002
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033834--7033836.cif.
;
_cod_database_code               7033835
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.859
_shelxl_version_number           2013-4
_shelx_res_checksum              91563