Crystal structure of (<i>{η</i>^6^}-<i>p</i>-cymene)(3-amino-2-phenylazopyridine)chloridoruthenium(II) chloride
Hansongnern, Kanidtha; Sansook, Supojjanee; Romin, Thassani; Nimthong Roldan, Arunpatcha; Pakawatchai, Chaveng; Acta Crystallographica Section E 71 (2015) m185–m186; doi:10.1107/S2056989015017466

data_2241134
_publ_section_title
;
 Crystal structure of
 (<i>{\h</i>^6^}-<i>p</i>-cymene)(3-amino-2-phenylazopyridine)chloridoruthenium(II)
 chloride
;
_journal_coeditor_code           ZQ2235
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m185
_journal_page_last               m186
_journal_paper_doi               10.1107/S2056989015017466
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ru Cl (C10 H14) (C11 H10 N4)] Cl'
_chemical_formula_moiety         'C21 H24 Cl N4 Ru, Cl'
_chemical_formula_sum            'C21 H24 Cl2 N4 Ru'
_chemical_formula_weight         504.41
_chemical_name_systematic
;
(<i>\h^6^</i>-<i>p</i>-Cymene)(3-amino-2-phenylazopyridine)\
chloridoruthenium(II) chloride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.9642(8)
_cell_length_b                   17.6283(16)
_cell_length_c                   26.976(3)
_cell_measurement_reflns_used    7302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.3
_cell_volume                     4262.8(7)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2012 (Sheldrick, 2015) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD Diffractometer'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            40186
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.018
_diffrn_reflns_theta_min         1.510
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.713
_refine_diff_density_min         -1.614
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+25.0950P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                4242
_reflns_number_total             5127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2235sup1.cif
_cod_data_source_block           I
_cod_database_code               2241134
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.935
_shelx_hkl_checksum              3437
_shelx_res_checksum              81507
_shelxl_version_number           .000002012
_cod_database_fobs_code 2241134