#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009731.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009731
loop_
_publ_author_name
'Kelso, Laurence S.'
'Smith, Trevor A.'
'Schultz, Austin C.'
'Junk, Peter C.'
'Warrener, Ronald N.'
'Ghiggino, Kenneth P.'
'Keene, F. Richard'
_publ_contact_author
;
     ? name
     ? institute
     ? department
     ? address
     ? city
     ? country
;
_publ_section_title
;
 Electron and energy transfer within dyads involving
 polypyridyl-ruthenium(II) and -osmium(II) centres separated by rigid
 alicyclic bridges
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2599
_journal_paper_doi               10.1039/b003174g
_journal_year                    2000
_chemical_formula_structural     C30H28N2O5
_chemical_formula_weight         496.56
_chemical_name_common            phenanthroline-molrac
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             98-09-09
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                66.944(8)
_cell_angle_beta                 86.003(13)
_cell_angle_gamma                65.861(12)
_cell_formula_units_Z            2
_cell_length_a                   9.9845(19)
_cell_length_b                   11.1965(7)
_cell_length_c                   13.0350(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_volume                     1216.4(3)
_computing_cell_refinement       'Enraf Nonius '
_computing_data_collection       Enraf-Nonius
_computing_data_reduction        xtal_DIFDAT_SORTRF_ADDREF_ABSORB
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal_SIMPEL
_diffrn_ambient_temperature      296
_diffrn_measurement_device       CAD4
_diffrn_radiation_source         MoK_
_diffrn_radiation_type           xray_tube
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .009
_diffrn_reflns_av_sigmaI/netI    .035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4491
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '3600 secs'
_diffrn_standards_number         '3 standards used'
_exptl_absorpt_coefficient_mu    '0.9 cm-1'
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             524
_exptl_crystal_size_mid          '0.38 x 0.28 x 0.40 mm'
_refine_diff_density_max         .403
_refine_diff_density_min         -.589
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.161
_refine_ls_goodness_of_fit_obs   2.637
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     335
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .103
_refine_ls_R_factor_obs          .055
_refine_ls_shift/esd_max         1.012
_refine_ls_shift/esd_mean        .068
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .064
_refine_ls_wR_factor_obs         .061
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         11.924
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              -11
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_observed          2677
_reflns_number_total             4219
_reflns_observed_criterion       refl_observed_if_F____>.000_sigma(F___)
_cod_data_source_file            b003174g.txt
_cod_data_source_block           lk4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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:

'_exptl_crystal_density_meas' value 'not determined' 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 
;
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               7009731
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_a*_min 1.021
_exptl_absorpt_correction_a*_max 1.041
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
C1 .6355(4) .5021(4) -.1713(3) .042(4) Uani ? ?
C2 .5473(4) .4314(4) -.1652(3) .043(4) Uani ? ?
C3 .5428(4) .3327(4) -.0634(3) .038(4) Uani ? ?
C4 .6282(3) .3057(3) .0319(3) .030(3) Uani ? ?
C5 .7146(4) .3835(3) .0166(3) .031(4) Uani ? ?
C6 .8126(4) .3554(3) .1090(3) .031(4) Uani ? ?
C7 .8177(4) .2526(3) .2171(3) .031(4) Uani ? ?
C8 .9231(4) .2236(4) .3001(3) .044(4) Uani ? ?
C9 1.0156(4) .2926(4) .2745(3) .050(5) Uani ? ?
C10 1.0002(4) .3925(4) .1661(3) .050(5) Uani ? ?
C11 .6329(3) .2038(3) .1440(3) .028(3) Uani ? ?
C12 .7207(3) .1822(3) .2316(3) .029(3) Uani ? ?
C13 .5503(3) .1075(3) .1860(3) .029(3) Uani ? ?
C14 .6734(4) -.0501(3) .2217(3) .030(3) Uani ? ?
C15 .6158(4) -.1633(3) .3012(3) .036(4) Uani ? ?
C16 .6821(4) -.3182(4) .3106(3) .044(4) Uani ? ?
C17 .6032(5) -.3930(4) .4038(3) .054(5) Uani ? ?
C18 .6719(5) -.4002(4) .5111(3) .054(5) Uani ? ?
C19 .7878(4) -.3379(4) .4677(3) .045(4) Uani ? ?
C20 .8384(4) -.3867(4) .3719(3) .048(4) Uani ? ?
C21 .6966(4) -.1778(3) .4072(3) .034(4) Uani ? ?
C22 .7676(4) -.0758(3) .3290(2) .031(4) Uani ? ?
C23 .6977(4) .0734(3) .3381(3) .032(4) Uani ? ?
C24 .5355(4) .1152(3) .3016(3) .032(4) Uani ? ?
C25 .4046(4) .1439(4) .1257(3) .040(4) Uani ? ?
C26 .7233(4) .0718(4) .4528(3) .042(4) Uani ? ?
C27 .7444(4) -.0697(3) .1194(3) .037(4) Uani ? ?
C28 .9338(4) -.1291(4) .3410(3) .040(4) Uani ? ?
C29 .9340(5) -.2192(5) .0503(3) .072(6) Uani ? ?
C30 1.1464(5) -.1204(5) .2511(4) .077(6) Uani ? ?
N1 .7176(3) .4826(3) -.0856(2) .040(3) Uani ? ?
N2 .9011(3) .4261(3) .0855(2) .043(4) Uani ? ?
O1 .4259(3) .1493(3) .34785(19) .045(3) Uani ? ?
O2 .8561(3) -.1940(3) .1424(2) .066(3) Uani ? ?
O3 .7017(3) .0161(3) .0256(2) .074(4) Uani ? ?
O4 1.0106(3) -.2016(3) .4291(2) .065(3) Uani ? ?
O5 .9868(3) -.0781(3) .2446(2) .055(3) Uani ? ?
H1 .62817 .58551 -.24924 .03500 Uiso ? ?
H2 .47504 .45727 -.23535 .03500 Uiso ? ?
H3 .49007 .26025 -.05708 .03500 Uiso ? ?
H8 .93826 .15185 .37276 .03500 Uiso ? ?
H9 1.08918 .25835 .33260 .03500 Uiso ? ?
H10 1.08195 .43969 .14314 .03500 Uiso ? ?
H15 .49458 -.11752 .28930 .03500 Uiso ? ?
H16 .66319 -.33031 .24038 .03500 Uiso ? ?
H17a .61678 -.50031 .41747 .03500 Uiso ? ?
H17b .47785 -.32800 .39311 .03500 Uiso ? ?
H18a .71947 -.49856 .55853 .03500 Uiso ? ?
H18b .57671 -.34383 .55032 .03500 Uiso ? ?
H19 .86294 -.36928 .53856 .03500 Uiso ? ?
H20a .90765 -.35767 .32274 .03500 Uiso ? ?
H20b .87948 -.49913 .38984 .03500 Uiso ? ?
H21 .63055 -.12686 .45754 .03500 Uiso ? ?
H25a .33134 .25435 .09523 .03500 Uiso ? ?
H25b .35738 .09064 .17857 .03500 Uiso ? ?
H25c .42452 .11377 .05840 .03500 Uiso ? ?
H26a .83289 .01122 .48348 .03500 Uiso ? ?
H26b .66206 .02266 .51036 .03500 Uiso ? ?
H26c .69215 .17284 .44881 .03500 Uiso ? ?
H28a 1.04826 -.28767 .07981 .03500 Uiso ? ?
H28b .92749 -.12360 -.01451 .03500 Uiso ? ?
H28c .89120 -.26871 .01606 .03500 Uiso ? ?
H30a 1.17313 -.10338 .17997 .03500 Uiso ? ?
H30b 1.20540 -.22846 .30176 .03500 Uiso ? ?
H30c 1.17594 -.06027 .28262 .03500 Uiso ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 60 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
H ? 0 56 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
N ? 0 4 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
O ? 0 10 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
? ? ? ? ? ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
? 1.3467
