#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/11/2001142.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2001142
loop_
_publ_author_name
'Viossat, B.'
'Dung, Nguyen-Huy'
'Daran, J. C.'
'Lancelot, J. C.'
_publ_section_title
;
 Complexe entre un carboxylate de rhodium(II) et un dérivé de la
 pyrazine: synthèse et structure de
 tétrakis(μ-acétato)bis[2-(1-pyrrolyle)pyrazine]dirhodium(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2084
_journal_page_last               2086
_journal_paper_doi               10.1107/S0108270193005049
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C24 H26 N6 O8 Rh2'
_chemical_formula_weight         732.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                86.84(3)
_cell_angle_beta                 74.62(3)
_cell_angle_gamma                85.38(5)
_cell_formula_units_Z            1
_cell_length_a                   7.576(3)
_cell_length_b                   8.212(2)
_cell_length_c                   11.242(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     671.8(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0,01
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2342
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.27
_exptl_absorpt_correction_type   Aucune
_exptl_crystal_colour            Brun-rouge
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_density_meas      1.79(3)
_exptl_crystal_description       Parallélépipède
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     Aucune
_refine_ls_goodness_of_fit_obs   2.1
_refine_ls_hydrogen_treatment    'Affinement (x, y, z) des atomes H'
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2174
_refine_ls_R_factor_obs          0,022
_refine_ls_shift/esd_max         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0,025
_reflns_number_observed          2174
_reflns_number_total             2342
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1036.cif
_cod_data_source_block           du1036_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2001142
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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
Rh .07957(3) -.06788(3) .06912(2) .0222
O(1) -.0822(3) -.2589(3) .0817(2) .0346
O(2) .2299(3) .1305(3) .0484(2) .0337
O(3) -.1105(3) .0428(3) .2101(2) .0332
O(4) .2590(3) -.1713(3) -.0802(2) .0342
N(5) .2268(4) -.1928(3) .1991(3) .0309
N(8) .3915(5) -.3481(4) .3716(3) .0430
N(11) .2069(4) -.5665(3) .3913(2) .0321
C(1) -.1989(4) -.2501(4) .0196(3) .0300
C(2) -.3097(7) -.3949(5) .0271(5) .0455
C(3) .2351(5) -.1404(4) -.1855(3) .0311
C(4) .3643(7) -.2252(6) -.2922(4) .0476
C(6) .3607(6) -.1259(5) .2323(4) .0420
C(7) .4387(7) -.2034(5) .3180(5) .0487
C(9) .2600(4) -.4135(4) .3370(3) .0294
C(10) .1765(4) -.3368(4) .2519(3) .0291
C(12) .2438(5) -.6352(5) .4971(3) .0365
C(13) .1715(5) -.7825(5) .5193(4) .0408
C(14) .0881(6) -.8072(5) .4241(4) .0477
C(15) .1114(6) -.6739(5) .3468(4) .0445
H(6) .395(6) -.020(6) .193(4) ?
H(7) .525(6) -.155(5) .348(4) ?
H(10) .081(6) -.383(5) .226(4) ?
H(12) .296(6) -.589(6) .544(4) ?
H(13) .181(6) -.854(6) .584(4) ?
H(14) .029(6) -.903(6) .407(4) ?
H(15) .076(6) -.652(5) .270(4) ?
H(21) -.398(7) -.375(6) -.012(4) ?
H(22) -.361(6) -.425(6) .109(5) ?
H(23) -.239(7) -.481(6) .002(4) ?
H(41) .464(7) -.238(6) -.280(5) ?
H(42) .351(6) -.185(6) -.365(5) ?
H(43) .339(6) -.331(6) -.287(4) ?
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
O(1) Rh Rh* 88.19(7) yes
O(2) Rh O(1) 175.82(9) yes
O(3) Rh O(1) 90.60(10) yes
O(4) Rh Rh* 87.95(7) yes
O(4) Rh O(2) 91.04(9) yes
N(5) Rh Rh* 179.5(5) yes
N(5) Rh O(2) 92.20(10) yes
N(5) Rh O(4) 92.50(10) yes
O(2) Rh Rh* 87.63(7) yes
O(3) Rh Rh* 87.94(7) yes
O(3) Rh O(2) 89.10(9) yes
O(4) Rh O(1) 88.90(10) yes
O(4) Rh O(3) 175.90(10) yes
N(5) Rh O(1) 92.00(10) yes
N(5) Rh O(3) 91.60(10) yes
C(1) O(1) Rh 118.6(2) yes
C(3) O(3) Rh 119.1(2) yes
C(6) N(5) Rh 122.7(2) yes
C(10) N(5) C(6) 117.2(3) yes
C(12) N(11) C(9) 125.7(3) yes
C(15) N(11) C(12) 108.3(3) yes
C(2) C(1) O(1) 117.1(3) yes
O(4) C(3) O(3) 125.6(3) yes
C(4) C(3) O(4) 117.8(3) yes
C(6) C(7) N(8) 123.6(5) yes
C(10) C(9) N(8) 122.3(3) yes
C(9) C(10) N(5) 121.2(3) yes
C(14) C(13) C(12) 107.6(4) yes
C(14) C(15) N(11) 108.1(4) yes
C(1) O(2) Rh 119.9(2) yes
C(3) O(4) Rh 119.3(2) yes
C(10) N(5) Rh 120.0(3) yes
C(9) N(8) C(7) 115.4(4) yes
C(15) N(11) C(9) 125.9(3) yes
O(2) C(1) O(1) 125.7(3) yes
C(2) C(1) O(2) 117.2(4) yes
C(4) C(3) O(3) 116.6(3) yes
C(7) C(6) N(5) 120.3(4) yes
N(11) C(9) N(8) 117.0(3) yes
C(10) C(9) N(11) 120.7(3) yes
C(13) C(12) N(11) 108.3(4) yes
C(15) C(14) C(13) 107.7(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh Rh* 2.3870(4) yes
Rh O(2) 2.030(2) yes
Rh O(4) 2.037(2) yes
O(1) C(1) 1.259(4) yes
O(3) C(3)* 1.266(4) yes
N(5) C(6) 1.335(6) yes
N(8) C(7) 1.333(5) yes
N(11) C(9) 1.407(4) yes
N(11) C(15) 1.377(6) yes
C(3) C(4) 1.497(5) yes
C(9) C(10) 1.379(5) yes
C(13) C(14) 1.410(7) yes
Rh O(1) 2.043(3) yes
Rh O(3) 2.037(3) yes
Rh N(5) 2.224(3) yes
O(2) C(1)* 1.257(4) yes
O(4) C(3) 1.254(4) yes
N(5) C(10) 1.331(4) yes
N(8) C(9) 1.322(5) yes
N(11) C(12) 1.374(4) yes
C(1) C(2) 1.496(6) yes
C(6) C(7) 1.362(7) yes
C(12) C(13) 1.351(6) yes
C(14) C(15) 1.353(6) yes
C(2) H(21) 0.89(6) no
C(2) H(23) 0.86(5) no
C(4) H(42) 0.89(6) no
C(6) H(6) 0.98(5) no
C(10) H(10) 0.96(5) no
C(13) H(13) 0.92(5) no
C(15) H(15) 0.97(5) no
C(2) H(22) 0.93(5) no
C(4) H(41) 0.80(6) no
C(4) H(43) 0.90(5) no
C(7) H(7) 0.93(5) no
C(12) H(12) 0.86(5) no
C(14) H(14) 0.99(5) no
