#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001507.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_2001507
loop_
_publ_author_name
'Noinville, V.'
'Viossat, B.'
'Dung, Nguyen-Huy'
_publ_section_title
;
 Isotypie entre les structures cristallines des
 t\'etrakis(\m-ac\'etato)bis(m\'ethanol) dicuivre(II) et de
 dirhodium(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1297
_journal_page_last               1298
_journal_paper_doi               10.1107/S0108270193000022
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '2(C4 H6 O4 Rh1,C1 H4 O1)'
_chemical_formula_sum            'C10 H20 O10 Rh2'
_chemical_formula_weight         506.07
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 92.83(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.0880(10)
_cell_length_b                   7.456(2)
_cell_length_c                   13.371(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      2.8
_cell_volume                     805.3(3)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3914
_diffrn_reflns_theta_max         29
_diffrn_standards_number
'3 r\'eflexions de r\'ef\'erence (10\=1, 00\=2, 0\=11)'
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Vert \'emeraude'
_exptl_crystal_density_diffrn    2.08
_exptl_crystal_density_meas      2.10
_exptl_crystal_density_method    'D~m~ mesur\'ee par pycnom\'etrie?'
_exptl_crystal_description       Parallelipip\'edique
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.208
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.28
_refine_ls_goodness_of_fit_obs   1.5
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1867
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.6
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          1867
_reflns_number_total             3914
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1013.cif
_cod_data_source_block           du1013_structure_1_of_1
_cod_depositor_comments
;
 Replacing symmetry operators '-x,y,x', '-1-x,-y,1-z' with symmetry operators
 deduced from the space group Hall symbol '-P 2yn'.

 Antanas Vaitkus,
 2017-02-07

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'ambiante' was changed to
'295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'ambiante' was changed to
'295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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_original_cell_volume        805.5(3)
_cod_database_code               2001507
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Rh .44429(4) .13778(4) .46885(2) .02040(10)
O(1) .5218(4) .0654(4) .3318(2) .026(2)
O(2) .6684(3) .2534(4) .5027(2) .025(2)
O(3) .2269(3) .0071(4) .4392(2) .025(2)
O(4) .3744(4) .1956(4) .6092(2) .026(2)
O(51) .3301(4) .4018(4) .4121(2) .034(2)
C(1) .5936(5) -.0838(6) .3219(3) .025(2)
C(2) .6440(7) -.1335(7) .2191(3) .043(3)
C(3) .7846(5) .1572(6) .5400(3) .025(2)
C(4) .9505(5) .2455(7) .5604(4) .036(3)
C(52) .3499(7) .4546(7) .3119(4) .046(3)
H(21) .5615 -.1677 .1825 .0633
H(22) .73316 -.20742 .2242 .0633
H(23) .66392 -.03945 .18609 .0633
H(41) .93495 .35611 .58347 .0633
H(42) 1.00892 .23537 .5095 .0633
H(43) .99079 .2144 .6212 .0633
H(51) .3281 .5106 .4457 .0633
H(52A) .33605 .35777 .27999 .0633
H(52B) .25696 .51200 .28945 .0633
H(52C) .44245 .49533 .30348 .0633
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Rh Rh O(1) 2 . . 87.59(8) yes
O(1) Rh O(51) . . . 93.80(10) yes
Rh Rh O(2) 2 . . 88.30(8) yes
O(2) Rh O(3) . . . 176.20(10) yes
Rh Rh O(3) 2 . . 87.90(8) yes
O(2) Rh O(4) . . . 89.40(10) yes
Rh Rh O(4) 2 . . 88.72(8) yes
O(2) Rh O(51) . . . 92.90(10) yes
Rh Rh O(51) 2 . . 178.16(9) yes
O(3) Rh O(4) . . . 90.30(10) yes
O(1) Rh O(2) . . . 90.10(10) yes
O(3) Rh O(51) . . . 90.90(10) yes
O(1) Rh O(3) . . . 89.90(10) yes
O(4) Rh O(51) . . . 89.90(10) yes
O(1) Rh O(4) . . . 176.30(10) yes
O(1) C(1) C(2) . . . 117.4(4) yes
C(4) C(3) O(3) . . 2 117.4(4) yes
O(1) C(1) O(4) . . 2 125.7(4) yes
Rh O(1) C(1) . . . 119.4(3) yes
C(2) C(1) O(4) . . 2 116.9(4) yes
Rh O(2) C(3) . . . 118.9(3) yes
O(2) C(3) C(4) . . . 117.5(4) yes
Rh O(3) C(3) . . 2 119.7(3) yes
O(2) C(3) O(3) . . 2 125.2(4) yes
Rh O(4) C(1) . . 2 118.6(3) yes
Rh O(51) C(52) . . . 119.4(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh Rh . 2 2.3777(6) yes
Rh O(1) . . 2.039(3) yes
Rh O(2) . . 2.038(3) yes
Rh O(3) . . 2.032(3) yes
Rh O(4) . . 2.032(3) yes
Rh O(51) . . 2.288(3) yes
O(1) C(1) . . 1.264(5) yes
C(1) C(2) . . 1.499(6) yes
C(1) O(4) . 2 1.260(5) yes
O(2) C(3) . . 1.266(5) yes
C(3) C(4) . . 1.507(6) yes
C(3) O(3) . 2 1.261(5) yes
O(51) C(52) . . 1.415(6) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053825
