#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/93/7009324.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_7009324
loop_
_publ_author_name
'Guillevic, Marie-Andrée'
'Light, Mark E.'
'Coles, Simon J.'
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
'Bruce, Duncan W.'
_publ_section_title
;
 Synthesis of dinuclear complexes of rhenium(I) as potential
 metallomesogens
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1437
_journal_paper_doi               10.1039/a910273f
_journal_year                    2000
_chemical_formula_sum            'C35 H36 N2 O4'
_chemical_formula_weight         548.66
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             1999-05-14T10:49:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.619(5)
_cell_angle_beta                 87.892(8)
_cell_angle_gamma                83.518(8)
_cell_formula_units_Z            2
_cell_length_a                   7.2025(6)
_cell_length_b                   10.1729(13)
_cell_length_c                   20.231(3)
_cell_measurement_reflns_used    na
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      na
_cell_measurement_theta_min      na
_cell_volume                     1463.3(3)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;

        DENZO (Otwinowski and MInor, 1997), COLLECT (Hooft, 1998)

;
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'Phi and Omega scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20691
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        na
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9393
_exptl_absorpt_correction_type   'Empirical, SORTAV'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_F_000             584
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       yes
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2201
_reflns_number_gt                2712
_reflns_number_total             5576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a910273f.txt
_cod_data_source_block           s92-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7009324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5955(3) 0.1767(2) 0.34786(11) 0.0391(7) Uani 1 d . . .
O2 O 2.0640(3) -0.2925(3) 0.04303(13) 0.0528(8) Uani 1 d . . .
N1 N 1.3595(3) -0.0573(3) 0.21014(14) 0.0336(7) Uani 1 d . . .
O4 O 3.2926(3) -0.6162(2) -0.33970(12) 0.0400(7) Uani 1 d . . .
N2 N 2.6624(4) -0.4010(3) -0.13517(14) 0.0366(8) Uani 1 d . . .
C19 C 2.2126(4) -0.3242(4) -0.00290(18) 0.0375(9) Uani 1 d . . .
C12 C 1.5044(4) -0.0899(3) 0.16273(17) 0.0307(8) Uani 1 d . . .
C8 C 1.0440(4) 0.0387(3) 0.22981(17) 0.0314(8) Uani 1 d . . .
C29 C 3.1335(4) -0.5911(3) -0.30158(17) 0.0325(9) Uani 1 d . . .
C22 C 2.5067(4) -0.3812(3) -0.09077(17) 0.0330(9) Uani 1 d . . .
C10 C 0.9005(4) 0.0741(4) 0.33638(18) 0.0384(9) Uani 1 d . . .
H10 H 0.908 0.066 0.3825 0.046 Uiso 1 calc R . .
C25 C 2.6766(4) -0.4985(4) -0.16921(18) 0.0368(9) Uani 1 d . . .
H25 H 2.5843 -0.5559 -0.1637 0.044 Uiso 1 calc R . .
C7 C 0.8784(4) 0.0969(3) 0.19964(18) 0.0352(9) Uani 1 d . . .
H7 H 0.8711 0.1049 0.1535 0.042 Uiso 1 calc R . .
C6 C 0.7243(4) 0.1431(3) 0.23764(17) 0.0346(9) Uani 1 d . . .
H6 H 0.6144 0.1806 0.2171 0.041 Uiso 1 calc R . .
C26 C 2.8307(4) -0.5264(3) -0.21699(16) 0.0313(9) Uani 1 d . . .
C30 C 3.1202(4) -0.4739(4) -0.27164(18) 0.0377(9) Uani 1 d . . .
H30 H 3.2124 -0.4168 -0.2801 0.045 Uiso 1 calc R . .
C27 C 2.8445(4) -0.6406(4) -0.24926(17) 0.0352(9) Uani 1 d . . .
H27 H 2.7505 -0.6965 -0.2422 0.042 Uiso 1 calc R . .
C17 C 1.6266(4) -0.2039(3) 0.17731(17) 0.0339(9) Uani 1 d . . .
H17 H 1.6122 -0.2575 0.2171 0.041 Uiso 1 calc R . .
C15 C 1.7940(4) -0.1584(4) 0.07391(17) 0.0337(9) Uani 1 d . . .
C14 C 1.6750(4) -0.0434(4) 0.05990(18) 0.0361(9) Uani 1 d . . .
H14 H 1.6913 0.0108 0.0205 0.043 Uiso 1 calc R . .
C11 C 1.2016(4) -0.0052(3) 0.18720(18) 0.0345(9) Uani 1 d . . .
H11 H 1.1866 0.0052 0.1414 0.041 Uiso 1 calc R . .
C5 C 0.7360(4) 0.1328(3) 0.30599(18) 0.0328(9) Uani 1 d . . .
C4 C 0.4236(4) 0.2368(4) 0.31850(18) 0.0408(10) Uani 1 d . . .
H4A H 0.3698 0.1737 0.2943 0.049 Uiso 1 calc R . .
H4B H 0.4462 0.3137 0.2876 0.049 Uiso 1 calc R . .
C13 C 1.5311(4) -0.0080(4) 0.10412(17) 0.0358(9) Uani 1 d . . .
H13 H 1.4525 0.0703 0.0946 0.043 Uiso 1 calc R . .
C16 C 1.7698(4) -0.2384(4) 0.13312(18) 0.0365(9) Uani 1 d . . .
H16 H 1.8503 -0.3156 0.143 0.044 Uiso 1 calc R . .
C28 C 2.9926(4) -0.6739(4) -0.29131(17) 0.0365(9) Uani 1 d . . .
H28 H 2.9981 -0.7508 -0.3125 0.044 Uiso 1 calc R . .
C24 C 2.3915(5) -0.3010(3) 0.01209(17) 0.0367(9) Uani 1 d . . .
H24 H 2.4135 -0.2663 0.0514 0.044 Uiso 1 calc R . .
C31 C 2.9717(4) -0.4417(3) -0.22947(17) 0.0354(9) Uani 1 d . . .
H31 H 2.9648 -0.3635 -0.2092 0.042 Uiso 1 calc R . .
C21 C 2.3254(4) -0.4058(4) -0.10401(18) 0.0394(10) Uani 1 d . . .
H21 H 2.3031 -0.4422 -0.1428 0.047 Uiso 1 calc R . .
C18 C 1.9394(4) -0.1928(4) 0.02452(18) 0.0382(10) Uani 1 d . . .
C9 C 1.0513(4) 0.0283(3) 0.29850(17) 0.0357(9) Uani 1 d . . .
H9 H 1.1602 -0.0103 0.3194 0.043 Uiso 1 calc R . .
C23 C 2.5356(5) -0.3302(3) -0.03214(18) 0.0380(9) Uani 1 d . . .
H23 H 2.656 -0.3151 -0.0222 0.046 Uiso 1 calc R . .
C20 C 2.1794(5) -0.3767(4) -0.06010(19) 0.0427(10) Uani 1 d . . .
H20 H 2.059 -0.3928 -0.0694 0.051 Uiso 1 calc R . .
C3 C 0.2919(5) 0.2784(4) 0.37397(18) 0.0440(10) Uani 1 d . . .
H3A H 0.1692 0.3068 0.3558 0.053 Uiso 1 calc R . .
H3B H 0.2805 0.2018 0.4063 0.053 Uiso 1 calc R . .
C33 C 3.5121(4) -0.7467(4) -0.40212(18) 0.0413(10) Uani 1 d . . .
H33A H 3.607 -0.7421 -0.3699 0.05 Uiso 1 calc R . .
H33B H 3.514 -0.6695 -0.4348 0.05 Uiso 1 calc R . .
C32 C 3.3238(4) -0.7414(4) -0.36711(18) 0.0397(10) Uani 1 d . . .
H32A H 3.227 -0.7482 -0.3983 0.048 Uiso 1 calc R . .
H32B H 3.3219 -0.8144 -0.332 0.048 Uiso 1 calc R . .
C34 C 3.5607(5) -0.8711(4) -0.43666(19) 0.0478(11) Uani 1 d . . .
H34A H 3.4663 -0.8756 -0.4691 0.057 Uiso 1 calc R . .
H34B H 3.5585 -0.9485 -0.4041 0.057 Uiso 1 calc R . .
C2 C 0.3518(5) 0.3882(4) 0.4087(2) 0.0512(11) Uani 1 d . . .
H2A H 0.3783 0.4612 0.3759 0.061 Uiso 1 calc R . .
H2B H 0.4661 0.3563 0.4321 0.061 Uiso 1 calc R . .
C35 C 3.7518(5) -0.8759(4) -0.4717(2) 0.0581(12) Uani 1 d . . .
H35A H 3.7512 -0.8044 -0.5069 0.087 Uiso 1 calc R . .
H35B H 3.7793 -0.9594 -0.4899 0.087 Uiso 1 calc R . .
H35C H 3.8453 -0.867 -0.4403 0.087 Uiso 1 calc R . .
C1 C 0.2032(5) 0.4391(4) 0.4582(2) 0.0629(13) Uani 1 d . . .
H1A H 0.0898 0.471 0.4353 0.094 Uiso 1 calc R . .
H1B H 0.2465 0.5103 0.4787 0.094 Uiso 1 calc R . .
H1C H 0.1799 0.368 0.4918 0.094 Uiso 1 calc R . .
O3 O 1.9558(3) -0.1242(3) -0.03092(15) 0.0595(8) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle_publ_flag
C5 O1 C4 117.4(3) . . ?
C18 O2 C19 117.5(3) . . ?
C11 N1 C12 117.0(3) . . ?
C29 O4 C32 118.3(3) . . ?
C25 N2 C22 119.6(3) . . ?
C20 C19 C24 121.0(3) . . ?
C20 C19 O2 120.7(3) . . ?
C24 C19 O2 118.3(3) . . ?
C17 C12 C13 119.3(3) . . ?
C17 C12 N1 118.5(3) . . ?
C13 C12 N1 122.1(3) . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 C11 123.3(3) . . ?
C7 C8 C11 118.3(3) . . ?
O4 C29 C30 115.3(3) . . ?
O4 C29 C28 124.7(3) . . ?
C30 C29 C28 120.0(3) . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 N2 117.7(3) . . ?
C21 C22 N2 124.1(3) . . ?
C9 C10 C5 120.3(3) . . ?
N2 C25 C26 123.8(3) . . ?
C6 C7 C8 121.0(3) . . ?
C5 C6 C7 119.5(3) . . ?
C27 C26 C31 118.0(3) . . ?
C27 C26 C25 120.6(3) . . ?
C31 C26 C25 121.3(3) . . ?
C31 C30 C29 120.5(3) . . ?
C28 C27 C26 122.2(3) . . ?
C16 C17 C12 120.4(3) . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 C18 118.1(3) . . ?
C16 C15 C18 122.4(3) . . ?
C15 C14 C13 120.6(3) . . ?
N1 C11 C8 122.9(3) . . ?
O1 C5 C6 124.5(3) . . ?
O1 C5 C10 115.8(3) . . ?
C6 C5 C10 119.7(3) . . ?
O1 C4 C3 107.7(3) . . ?
C14 C13 C12 119.9(3) . . ?
C17 C16 C15 120.3(3) . . ?
C27 C28 C29 119.0(3) . . ?
C23 C24 C19 118.8(3) . . ?
C30 C31 C26 120.2(3) . . ?
C20 C21 C22 120.6(3) . . ?
O3 C18 O2 120.8(3) . . ?
O3 C18 C15 122.7(3) . . ?
O2 C18 C15 116.3(3) . . ?
C10 C9 C8 121.1(3) . . ?
C24 C23 C22 121.8(3) . . ?
C19 C20 C21 119.7(3) . . ?
C2 C3 C4 114.1(3) . . ?
C32 C33 C34 113.3(3) . . ?
O4 C32 C33 107.2(3) . . ?
C33 C34 C35 112.9(3) . . ?
C3 C2 C1 112.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.364(4) . ?
O1 C4 1.436(4) . ?
O2 C18 1.308(4) . ?
O2 C19 1.424(4) . ?
N1 C11 1.280(4) . ?
N1 C12 1.427(4) . ?
O4 C29 1.374(3) . ?
O4 C32 1.437(4) . ?
N2 C25 1.262(4) . ?
N2 C22 1.422(4) . ?
C19 C20 1.367(5) . ?
C19 C24 1.386(5) . ?
C12 C17 1.386(4) . ?
C12 C13 1.391(5) . ?
C8 C9 1.384(5) . ?
C8 C7 1.400(4) . ?
C8 C11 1.460(4) . ?
C29 C30 1.388(5) . ?
C29 C28 1.386(5) . ?
C22 C23 1.378(5) . ?
C22 C21 1.397(5) . ?
C10 C9 1.374(4) . ?
C10 C5 1.397(5) . ?
C25 C26 1.469(4) . ?
C7 C6 1.394(4) . ?
C6 C5 1.380(5) . ?
C26 C27 1.387(5) . ?
C26 C31 1.403(5) . ?
C30 C31 1.377(4) . ?
C27 C28 1.375(4) . ?
C17 C16 1.380(4) . ?
C15 C14 1.379(5) . ?
C15 C16 1.388(5) . ?
C15 C18 1.461(4) . ?
C14 C13 1.387(4) . ?
C4 C3 1.508(4) . ?
C24 C23 1.374(4) . ?
C21 C20 1.379(4) . ?
C18 O3 1.263(4) . ?
C3 C2 1.494(5) . ?
C33 C32 1.505(4) . ?
C33 C34 1.513(5) . ?
C34 C35 1.523(4) . ?
C2 C1 1.525(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652720
