#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:07:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180223 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/09/7110961.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110961
loop_
_publ_author_name
'Choi, Mei-Yuk'
'Chan, Michael C. W.'
'Cheung, Kung-Kai'
'Che, Chi-Ming'
'Peng, Shie-Ming'
_publ_section_title
;
 Molecular rods based on a ruthenium(ii) macrocyclic bis(acetylide)
 building block
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1259
_journal_paper_doi               10.1039/b002674n
_journal_year                    2000
_chemical_formula_moiety         'C30 H44 N6 Ru'
_chemical_formula_sum            'C30 H44 N6 Ru'
_chemical_formula_weight         589.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Jul  8 18:14:19 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.31(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.763(2)
_cell_length_b                   10.534(2)
_cell_length_c                   15.243(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1395.6(5)
_computing_cell_refinement       'MAR Data Collection Software & DENZO'
_computing_data_collection       'MAR Data collection Software & DENZO'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       'MAR IPDS'
_diffrn_measurement_method       oscillation
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Image Plate Detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2741
_diffrn_reflns_theta_max         27.98
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
_exptl_crystal_F_000             620.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.43
_refine_diff_density_min         -0.80
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.260
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1532
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0643
_refine_ls_shift/esd_max         0.0340
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0776
_reflns_number_observed          1532
_reflns_number_total             2741
_reflns_observed_criterion       3.00
_cod_data_source_file            b002674nsup1.cif
_cod_data_source_block           ip323
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7110961
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
-x,1/2+y,1/2-z
'   -x,   -y,   -z'
+x,1/2-y,1/2+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
Ru(1) 0.0000 0.0000 0.0000 0.0366(2) Uij
N(1) 0.1496(8) 0.1052(7) -0.0851(5) 0.059(2) Uij
N(2) -0.0892(8) 0.1900(6) 0.0461(5) 0.059(2) Uij
N(3) 0.5971(9) -0.0952(9) 0.3923(5) 0.069(3) Uij
C(1) 0.304(1) 0.139(1) -0.0446(7) 0.081(4) Uij
C(2) 0.068(1) 0.231(1) -0.1181(10) 0.120(5) Uij
C(3) 0.051(2) 0.329(1) -0.052(1) 0.122(5) Uij
C(4) -0.107(2) 0.289(1) -0.0296(9) 0.121(5) Uij
C(5) 0.008(1) 0.258(1) 0.107(1) 0.148(5) Uij
C(6) -0.253(1) 0.182(1) 0.053(1) 0.130(5) Uij
C(7) -0.260(2) 0.092(2) 0.150(1) 0.126(6) Uij
C(8) -0.168(1) -0.023(2) 0.1670(7) 0.110(5) Uij
C(9) 0.1721(8) -0.0023(8) 0.1060(5) 0.042(2) Uij
C(10) 0.2660(9) -0.0148(8) 0.1697(5) 0.044(2) Uij
C(11) 0.3759(9) -0.0436(8) 0.2446(6) 0.041(2) Uij
C(12) 0.406(1) 0.0402(8) 0.3161(7) 0.054(3) Uij
C(13) 0.517(1) 0.009(1) 0.3855(6) 0.068(3) Uij
C(14) 0.565(1) -0.1770(9) 0.3255(6) 0.061(3) Uij
C(15) 0.4602(9) -0.1543(8) 0.2523(6) 0.052(2) Uij
H(1) 0.3583 0.0631 -0.0248 0.0994 Uij
H(2) 0.3579 0.1795 -0.0871 0.0994 Uij
H(3) 0.2987 0.1934 0.0041 0.0994 Uij
H(4) 0.1246 0.2693 -0.1596 0.1094 Uij
H(5) -0.0329 0.2124 -0.1438 0.1094 Uij
H(6) 0.1289 0.3251 -0.0018 0.1094 Uij
H(7) 0.0505 0.4137 -0.0754 0.1094 Uij
H(8) -0.1636 0.2519 -0.0804 0.1094 Uij
H(9) -0.1609 0.3605 -0.0115 0.1094 Uij
H(10) 0.0334 0.2108 0.1580 0.1201 Uij
H(11) 0.0995 0.2778 0.0804 0.1201 Uij
H(12) -0.0407 0.3356 0.1188 0.1201 Uij
H(13) -0.2964 0.2646 0.0580 0.1094 Uij
H(14) -0.3071 0.1408 0.0025 0.1094 Uij
H(15) -0.2278 0.1477 0.1982 0.1094 Uij
H(16) -0.3632 0.0684 0.1510 0.1094 Uij
H(17) -0.2160 -0.0738 0.2070 0.1094 Uij
H(18) -0.0683 0.0009 0.1933 0.1094 Uij
H(19) 0.3497 0.1173 0.3170 0.0659 Uij
H(20) 0.5382 0.0696 0.4317 0.0813 Uij
H(21) 0.6187 -0.2558 0.3290 0.0738 Uij
H(22) 0.4454 -0.2157 0.2064 0.0628 Uij
loop_
_atom_type_symbol
_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 0.003 0.002 'International Tables'
H 0 88 0.000 0.000 'International Tables'
N 0 12 0.006 0.003 'International Tables'
Ru 0 2 -1.259 0.836 'International Tables'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Ru(1) N(1) 180.0 yes
N(1) Ru(1) N(2) 89.6(3) yes
N(1) Ru(1) N(2) 90.4(3) yes
N(1) Ru(1) C(9) 92.0(3) yes
N(1) Ru(1) C(9) 88.0(3) yes
N(1) Ru(1) N(2) 90.4(3) yes
N(1) Ru(1) N(2) 89.6(3) yes
N(1) Ru(1) C(9) 88.0(3) yes
N(1) Ru(1) C(9) 92.0(3) yes
N(2) Ru(1) N(2) 180.0 yes
N(2) Ru(1) C(9) 90.8(3) yes
N(2) Ru(1) C(9) 89.2(3) yes
N(2) Ru(1) C(9) 89.2(3) yes
N(2) Ru(1) C(9) 90.8(3) yes
C(9) Ru(1) C(9) 180.0 yes
Ru(1) N(1) C(1) 116.9(6) yes
Ru(1) N(1) C(2) 109.3(6) yes
Ru(1) N(1) C(8) 108.5(6) yes
C(1) N(1) C(2) 107.0(8) yes
C(1) N(1) C(8) 106.9(8) yes
C(2) N(1) C(8) 107.9(9) yes
Ru(1) N(2) C(4) 111.4(6) yes
Ru(1) N(2) C(5) 117.1(6) yes
Ru(1) N(2) C(6) 110.4(6) yes
C(4) N(2) C(5) 98.5(9) yes
C(4) N(2) C(6) 95.1(9) yes
C(5) N(2) C(6) 120.7(9) yes
C(13) N(3) C(14) 115.3(8) yes
N(1) C(2) C(3) 117(1) yes
C(2) C(3) C(4) 98(1) yes
N(2) C(4) C(3) 110.3(10) yes
N(2) C(6) C(7) 103(1) yes
C(6) C(7) C(8) 121.4(10) yes
N(1) C(8) C(7) 115.6(10) yes
Ru(1) C(9) C(10) 173.5(7) yes
C(9) C(10) C(11) 174.1(9) yes
C(10) C(11) C(12) 121.9(7) yes
C(10) C(11) C(15) 123.2(8) yes
C(12) C(11) C(15) 114.9(8) yes
C(11) C(12) C(13) 119.3(8) yes
N(3) C(13) C(12) 125.5(8) yes
N(3) C(14) C(15) 124.1(8) yes
C(11) C(15) C(14) 120.9(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) N(1) 2.249(6) yes
Ru(1) N(1) 2.249(6) yes
Ru(1) N(2) 2.292(6) yes
Ru(1) N(2) 2.292(6) yes
Ru(1) C(9) 2.065(7) yes
Ru(1) C(9) 2.065(7) yes
N(1) C(1) 1.46(1) yes
N(1) C(2) 1.56(2) yes
N(1) C(8) 1.55(1) yes
N(2) C(4) 1.55(1) yes
N(2) C(5) 1.37(1) yes
N(2) C(6) 1.46(1) yes
N(3) C(13) 1.30(1) yes
N(3) C(14) 1.34(1) yes
C(2) C(3) 1.46(2) yes
C(3) C(4) 1.53(2) yes
C(6) C(7) 1.75(2) yes
C(7) C(8) 1.46(2) yes
C(9) C(10) 1.20(1) yes
C(10) C(11) 1.43(1) yes
C(11) C(12) 1.40(1) yes
C(11) C(15) 1.38(1) yes
C(12) C(13) 1.39(1) yes
C(14) C(15) 1.37(1) yes
