Λ-Tris(1,10-phenanthroline-<i>N</i>,<i>N</i>')ruthenium(II) Bis(hexafluorophosphate)‒Acetonitrile‒Diethyl Ether (1/1/0.5)
Maloney, David J.; MacDonnell, Frederick M.; Acta Crystallographica Section C 53 (1997) 705–707; doi:10.1107/S0108270197001091

data_2006181
_publ_section_title
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 \L-Tris(1,10-phenanthroline-<i>N</i>,<i>N</i>')ruthenium(II)
 Bis(hexafluorophosphate)--Acetonitrile--Diethyl Ether (1/1/0.5)
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              705
_journal_page_last               707
_journal_paper_doi               10.1107/S0108270197001091
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Ru (C12 H8 N2)3], (P F6)2, C H3 C N, 0.5C4 H10 O'
_chemical_formula_moiety
'(Ru 2+), (C 12 H 8 N 2)3, (P F 6 1-)2, (C H 3 C N), ((C H 3 C H 2)2 O)0.5'
_chemical_formula_sum            'C40 H32 F12 N7 O0.5 P2 Ru'
_chemical_formula_weight         1009.74
_chemical_melting_point_gt       350
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3720(10)
_cell_length_b                   25.3720(10)
_cell_length_c                   12.726(2)
_cell_measurement_reflns_used    59
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      16.48
_cell_measurement_theta_min      5.08
_cell_volume                     8192.2(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL/PC (Sheldrick, 1994)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    SHELXTL/PC
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \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  0.030
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15846
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        6.8
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.55
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         14413
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.04
_refine_ls_restrained_S_obs      1.07
_refine_ls_R_factor_all          0.010
_refine_ls_R_factor_obs          .063
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0719P)^2^+6.4295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.160
_refine_ls_wR_factor_obs         .139
_reflns_number_observed          10478
_reflns_number_total             14413
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1256.cif
_cod_data_source_block           phen
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 350' was changed to
'350' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 350' was changed to
'350' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0719P)^2^+6.4295P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0719P)^2^+6.4295P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8192.2(2)
_cod_original_formula_sum        'C40 H32 F12 N7 O0.5 P2 Ru1'
_cod_database_code               2006181
_cod_database_fobs_code          2006181