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_7033834
_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 H39 Cl2 N4 O2.50 Ru'
_chemical_formula_sum            'C28 H39 Cl2 N4 O2.5 Ru'
_chemical_formula_weight         643.6174
_chemical_name_systematic        Ru-Cl
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 93.809(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1776(9)
_cell_length_b                   17.3678(17)
_cell_length_c                   18.3390(2)
_cell_measurement_reflns_used    5578
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8560
_cell_measurement_theta_min      3.5057
_cell_volume                     2916.7(4)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis CCD, Oxford Diffraction Ltd.,'
_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 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19610
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         71.800
_diffrn_reflns_theta_min         3.509
_diffrn_source                   'Micro-Focus (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.305
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Blessing(1995)
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1332
_exptl_crystal_recrystallization_method 'Diffusion followed by evaporation'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.615
_refine_diff_density_min         -2.159
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0699
_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^)+(0.0942P)^2^+16.0822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5365
_reflns_number_total             5709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03647f2.cif
_cod_data_source_block           SP001
_cod_depositor_comments
'Adding full bibliography for 7033834--7033836.cif.'
_cod_original_formula_sum        'C28 H39 Cl2 N4 O2.50 Ru'
_cod_database_code               7033834
_shelx_estimated_absorpt_t_min   0.325
_shelx_estimated_absorpt_t_max   0.494
_shelxl_version_number           2013-4
_shelx_res_checksum              1349