An Adduct Between Tetraammine(1,10-phenanthroline)ruthenium(II) and Dibenzo-42-crown-14
Dong I. Yoon; Suzanne Bélanger; Joseph T. Hupp; Charlotte L. Stern; Acta Crystallographica Section C 54 (1998) 1427–1431; doi:10.1107/S010827019800554X

data_2007693
_publ_section_title
;
 An Adduct Between Tetraammine(1,10-phenanthroline)ruthenium(II) and
 Dibenzo-42-crown-14
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1427
_journal_page_last               1431
_journal_paper_doi               10.1107/S010827019800554X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety
'[Ru (C12 H8 N2) (N H3)4] (P F6)2 , C36 H56 O14 , C H2 Cl2'
_chemical_formula_sum            'C49 H78 Cl2 F12 N6 O14 P2 Ru'
_chemical_formula_weight         1437.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.040(10)
_cell_angle_beta                 84.800(10)
_cell_angle_gamma                69.190(10)
_cell_formula_units_Z            2
_cell_length_a                   11.479(2)
_cell_length_b                   12.828(2)
_cell_length_c                   22.475(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      9.0
_cell_volume                     3080.4(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8803
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1480.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.51
_refine_ls_extinction_coef       '3.1(14) \\times 10^-8^'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.292
_refine_ls_goodness_of_fit_obs   1.89
_refine_ls_hydrogen_treatment    'H-atom treatment: see below'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     776
_refine_ls_number_reflns         8545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.081
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          5945
_reflns_number_total             8545
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1387.cif
_cod_data_source_block           bk1387
_cod_depositor_comments
;
 Changing the values of the '_atom_site_label' and related data items
 to a uniform notation in order to establish relationships between data
 values in different loops.

 Antanas Vaitkus,
 2017-10-20

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-10-20

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' 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) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3080.4(8)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C49 H78 Cl2 F12 N6 O14 P2 Ru '
_cod_database_code               2007693