Bis(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(10,11,12,13-tetrahydrodipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine-κ^2^<i>N</i>^4^,<i>N</i>^5^)ruthenium(II) bis(perchlorate) dihydrate
Wu, Fu-Hai; Li, Zheng-Zheng; Zeng, Cheng-Hui; Liang, Zhen-Hua; Liu, Yun-Jun; Acta Crystallographica Section E 66 (2010) m211–; doi:10.1107/S1600536810002874

data_2225016
_publ_section_title
;Bis(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(10,11,12,13-tetrahydrodipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine-\k^2^<i>N</i>^4^,<i>N</i>^5^)ruthenium(II)
 bis(perchlorate) dihydrate
;
_journal_coeditor_code           HY2273
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m211
_journal_paper_doi               10.1107/S1600536810002874
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ru (C14 H12 N2)2 (C18 H14 N4)] (Cl O4)2, 2H2 O'
_chemical_formula_moiety         'C46 H38 N8 Ru 2+, 2(Cl O4 -), 2(H2 O)'
_chemical_formula_sum            'C46 H42 Cl2 N8 O10 Ru'
_chemical_formula_weight         1038.85
_chemical_name_systematic
;
Bis(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(10,11,12,13-
tetrahydrodipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine-
\k^2^<i>N</i>^4^,<i>N</i>^5^)ruthenium(II) bis(perchlorate) dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 126.229(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.862(7)
_cell_length_b                   24.442(7)
_cell_length_c                   18.517(5)
_cell_measurement_reflns_used    950
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.31
_cell_volume                     9442(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21316
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.332
_refine_diff_density_min         -1.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9145
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.08P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                7262
_reflns_number_total             9145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2273.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225016
_cod_database_fobs_code          2225016