#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:30:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178568 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/77/4067778.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_4067778
loop_
_publ_author_name
'Zhang, Wan-Zheng'
'Han, Ying-Feng'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 [2+2] Photodimerization in the Solid State Aided by Molecular Templates
 of Rectangular Macrocycles Bearing Oxamidato Ligands
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2842
_journal_paper_doi               10.1021/om901125r
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C38 H46 Cl8 N2 O2 Rh2'
_chemical_formula_weight         1052.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                98.828(4)
_cell_angle_beta                 102.200(4)
_cell_angle_gamma                107.769(4)
_cell_formula_units_Z            1
_cell_length_a                   8.577(3)
_cell_length_b                   11.861(4)
_cell_length_c                   11.888(4)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.730
_cell_measurement_theta_min      2.264
_cell_volume                     1094.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4970
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        2.55
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.9047
_exptl_absorpt_correction_T_min  0.8829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0509P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                3518
_reflns_number_total             4189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901125r_si_002.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1094.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067778
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rh1 Rh 0.17626(3) 0.50994(2) 0.72993(2) 0.03797(11) Uani 1 1 d .
N1 N -0.0212(4) 0.3907(2) 0.5848(2) 0.0400(7) Uani 1 1 d .
O1 O 0.1783(3) 0.6158(2) 0.6007(2) 0.0498(7) Uani 1 1 d .
Cl1 Cl -0.03056(13) 0.58688(10) 0.78791(9) 0.0611(3) Uani 1 1 d .
C1 C 0.0570(4) 0.5641(3) 0.5062(3) 0.0402(8) Uani 1 1 d .
C2 C -0.1186(4) 0.2690(3) 0.5845(3) 0.0406(8) Uani 1 1 d .
C3 C -0.2008(5) 0.2479(3) 0.6717(3) 0.0495(9) Uani 1 1 d .
H3 H -0.1990 0.3129 0.7274 0.059 Uiso 1 1 calc R
C4 C -0.2857(5) 0.1293(4) 0.6756(4) 0.0594(11) Uani 1 1 d .
H4 H -0.3404 0.1163 0.7346 0.071 Uiso 1 1 calc R
C5 C -0.2918(5) 0.0311(3) 0.5960(4) 0.0567(11) Uani 1 1 d .
C6 C -0.2103(6) 0.0535(3) 0.5090(4) 0.0626(11) Uani 1 1 d .
H6 H -0.2130 -0.0118 0.4533 0.075 Uiso 1 1 calc R
C7 C -0.1249(5) 0.1707(3) 0.5028(3) 0.0549(10) Uani 1 1 d .
H7 H -0.0715 0.1834 0.4431 0.066 Uiso 1 1 calc R
C8 C -0.3862(6) -0.0987(4) 0.6010(5) 0.0789(15) Uani 1 1 d .
H8A H -0.4754 -0.1387 0.5289 0.118 Uiso 1 1 calc R
H8B H -0.4345 -0.0971 0.6668 0.118 Uiso 1 1 calc R
H8C H -0.3082 -0.1421 0.6105 0.118 Uiso 1 1 calc R
C9 C 0.3391(6) 0.5559(4) 0.9069(3) 0.0626(12) Uani 1 1 d .
C10 C 0.2607(5) 0.4282(4) 0.8659(4) 0.0540(10) Uani 1 1 d .
C11 C 0.3157(6) 0.3936(4) 0.7687(4) 0.0681(13) Uani 1 1 d .
C12 C 0.4186(6) 0.4972(7) 0.7449(4) 0.0820(17) Uani 1 1 d .
C13 C 0.4349(5) 0.5980(4) 0.8325(5) 0.0758(16) Uani 1 1 d .
C14 C 0.3164(10) 0.6283(7) 1.0150(5) 0.149(4) Uani 1 1 d .
H14A H 0.1977 0.6040 1.0115 0.223 Uiso 1 1 calc R
H14B H 0.3596 0.7135 1.0168 0.223 Uiso 1 1 calc R
H14C H 0.3776 0.6131 1.0852 0.223 Uiso 1 1 calc R
C15 C 0.1538(7) 0.3441(7) 0.9249(6) 0.131(3) Uani 1 1 d .
H15A H 0.0610 0.2815 0.8658 0.196 Uiso 1 1 calc R
H15B H 0.1098 0.3894 0.9761 0.196 Uiso 1 1 calc R
H15C H 0.2223 0.3076 0.9707 0.196 Uiso 1 1 calc R
C16 C 0.2704(10) 0.2628(6) 0.7030(7) 0.186(5) Uani 1 1 d .
H16A H 0.3526 0.2302 0.7393 0.278 Uiso 1 1 calc R
H16B H 0.2708 0.2603 0.6219 0.278 Uiso 1 1 calc R
H16C H 0.1593 0.2152 0.7061 0.278 Uiso 1 1 calc R
C17 C 0.5045(9) 0.5039(13) 0.6476(6) 0.230(7) Uani 1 1 d .
H17A H 0.4977 0.5722 0.6153 0.344 Uiso 1 1 calc R
H17B H 0.4491 0.4304 0.5864 0.344 Uiso 1 1 calc R
H17C H 0.6219 0.5136 0.6785 0.344 Uiso 1 1 calc R
C18 C 0.5357(9) 0.7290(7) 0.8398(9) 0.218(6) Uani 1 1 d .
H18A H 0.6444 0.7346 0.8271 0.327 Uiso 1 1 calc R
H18B H 0.5521 0.7776 0.9167 0.327 Uiso 1 1 calc R
H18C H 0.4748 0.7582 0.7804 0.327 Uiso 1 1 calc R
C19 C 0.1635(6) 0.8996(4) 0.8535(4) 0.0721(12) Uani 1 1 d .
H19 H 0.1374 0.8131 0.8196 0.087 Uiso 1 1 calc R
Cl2 Cl 0.1712(2) 0.91929(16) 1.00320(13) 0.1070(5) Uani 1 1 d .
Cl3 Cl 0.3597(2) 0.98277(17) 0.83665(16) 0.1118(5) Uani 1 1 d .
Cl4 Cl 0.0068(2) 0.94647(18) 0.77681(15) 0.1131(6) Uani 1 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 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
N1 Rh1 C12 116.6(2) . .
N1 Rh1 C10 115.24(14) . .
C12 Rh1 C10 64.54(16) . .
N1 Rh1 C11 99.42(14) . .
C12 Rh1 C11 38.3(2) . .
C10 Rh1 C11 38.19(17) . .
N1 Rh1 O1 77.63(9) . .
C12 Rh1 O1 97.96(15) . .
C10 Rh1 O1 161.29(13) . .
C11 Rh1 O1 129.88(18) . .
N1 Rh1 C13 155.0(2) . .
C12 Rh1 C13 38.9(2) . .
C10 Rh1 C13 64.20(15) . .
C11 Rh1 C13 64.01(19) . .
O1 Rh1 C13 98.24(13) . .
N1 Rh1 C9 153.09(16) . .
C12 Rh1 C9 64.12(18) . .
C10 Rh1 C9 38.67(16) . .
C11 Rh1 C9 63.79(16) . .
O1 Rh1 C9 129.25(15) . .
C13 Rh1 C9 37.56(19) . .
N1 Rh1 Cl1 87.48(9) . .
C12 Rh1 Cl1 155.91(18) . .
C10 Rh1 Cl1 106.02(13) . .
C11 Rh1 Cl1 142.75(16) . .
O1 Rh1 Cl1 87.37(8) . .
C13 Rh1 Cl1 117.20(19) . .
C9 Rh1 Cl1 94.34(13) . .
C1 N1 C2 120.5(3) 2_566 .
C1 N1 Rh1 115.6(2) 2_566 .
C2 N1 Rh1 123.82(19) . .
C1 O1 Rh1 113.41(19) . .
O1 C1 N1 127.0(3) . 2_566
O1 C1 C1 118.4(3) . 2_566
N1 C1 C1 114.6(3) 2_566 2_566
C7 C2 C3 118.8(3) . .
C7 C2 N1 121.3(3) . .
C3 C2 N1 119.8(3) . .
C2 C3 C4 119.6(4) . .
C5 C4 C3 122.3(4) . .
C4 C5 C6 117.5(3) . .
C4 C5 C8 121.8(4) . .
C6 C5 C8 120.8(4) . .
C5 C6 C7 121.5(4) . .
C2 C7 C6 120.3(4) . .
C13 C9 C10 108.1(4) . .
C13 C9 C14 128.4(6) . .
C10 C9 C14 123.6(6) . .
C13 C9 Rh1 70.6(2) . .
C10 C9 Rh1 69.6(2) . .
C14 C9 Rh1 125.5(3) . .
C11 C10 C9 107.4(4) . .
C11 C10 C15 126.1(5) . .
C9 C10 C15 126.1(5) . .
C11 C10 Rh1 71.1(2) . .
C9 C10 Rh1 71.8(2) . .
C15 C10 Rh1 127.6(3) . .
C12 C11 C10 108.7(4) . .
C12 C11 C16 126.9(6) . .
C10 C11 C16 124.5(6) . .
C12 C11 Rh1 70.0(3) . .
C10 C11 Rh1 70.7(2) . .
C16 C11 Rh1 126.1(3) . .
C11 C12 C13 107.7(4) . .
C11 C12 C17 127.4(8) . .
C13 C12 C17 124.8(8) . .
C11 C12 Rh1 71.8(2) . .
C13 C12 Rh1 71.7(3) . .
C17 C12 Rh1 123.7(4) . .
C9 C13 C12 108.1(4) . .
C9 C13 C18 126.5(7) . .
C12 C13 C18 125.4(7) . .
C9 C13 Rh1 71.8(2) . .
C12 C13 Rh1 69.4(2) . .
C18 C13 Rh1 123.0(3) . .
Cl3 C19 Cl2 110.2(3) . .
Cl3 C19 Cl4 109.0(3) . .
Cl2 C19 Cl4 111.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N1 2.097(3) .
Rh1 C12 2.102(4) .
Rh1 C10 2.119(3) .
Rh1 C11 2.125(4) .
Rh1 O1 2.127(2) .
Rh1 C13 2.133(4) .
Rh1 C9 2.149(3) .
Rh1 Cl1 2.4012(13) .
N1 C1 1.301(4) 2_566
N1 C2 1.429(4) .
O1 C1 1.275(4) .
C1 N1 1.301(4) 2_566
C1 C1 1.500(6) 2_566
C2 C7 1.377(5) .
C2 C3 1.385(5) .
C3 C4 1.385(5) .
C4 C5 1.363(6) .
C5 C6 1.380(6) .
C5 C8 1.522(5) .
C6 C7 1.382(5) .
C9 C13 1.379(7) .
C9 C10 1.413(6) .
C9 C14 1.515(7) .
C10 C11 1.389(6) .
C10 C15 1.502(6) .
C11 C12 1.386(7) .
C11 C16 1.516(7) .
C12 C13 1.410(8) .
C12 C17 1.497(7) .
C13 C18 1.508(7) .
C19 Cl3 1.742(5) .
C19 Cl2 1.743(5) .
C19 Cl4 1.744(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C19 H19 Cl1 0.98 2.55 3.454(5) 152.9
