#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003617.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_2003617
loop_
_publ_author_name
'Bemm, U.'
'Norrestam, R.'
'Nygren, M.'
'Westin, G.'
_publ_section_title
;
 Two Transition-Metal Antimony Ethoxides: M₂Sb₄(OEt)₁₆;
 M = Ni or Mn
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1260
_journal_page_last               1263
_journal_paper_doi               10.1107/S0108270195000783
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C32 H80 Mn2 O16 Sb4'
_chemical_formula_weight         1317.84
_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_type_scat_source           IntTabIV
_cell_angle_alpha                63.65(2)
_cell_angle_beta                 79.90(2)
_cell_angle_gamma                86.86(2)
_cell_formula_units_Z            1
_cell_length_a                   9.143(4)
_cell_length_b                   12.318(4)
_cell_length_c                   12.798(4)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    178(1)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     1271.1(8)
_diffrn_measurement_device       'Stoe four-circle'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4770
_diffrn_reflns_theta_max         50.0
_diffrn_standards_decay_%        4.1
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.627
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.722(2)
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.8
_refine_diff_density_min         -1.7
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     368
_refine_ls_number_reflns         3935
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.25
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ)+(0.0002|F²|)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          3935
_reflns_number_total             4463
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            ab1151.cif
_cod_data_source_block           ab1151b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+(0.0002|F^2^|)]'
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~o~)+(0.0002|F^2^|)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003617
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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
Sb(1) .17895(5) .20246(4) -.21597(4) .0239(2)
Sb(2) -.06175(5) .28507(4) .19934(4) .0288(2)
Mn(1) -.03136(10) .09262(8) .06834(8) .0224(4)
O(1) -.0392(5) .0959(4) -.1063(4) .023(2)
O(2) .1765(5) .1857(4) -.0533(4) .030(2)
O(3) -.2191(5) -.0288(4) .1775(4) .029(2)
O(4) -.1195(5) .2569(4) .0527(4) .029(2)
O(5) .0061(5) .1174(4) .2225(4) .028(2)
O(6) .3977(5) .2393(4) -.2472(4) .031(2)
O(7) -.0433(6) .2410(4) .3701(4) .042(2)
O(8) -.2739(5) .2542(5) .2533(5) .045(2)
C(1a) -.1631(7) .1523(6) -.1648(6) .031(3)
C(1b) -.3078(8) .0914(7) -.0976(7) .038(3)
C(2a) .2843(8) .2441(7) -.0247(6) .036(3)
C(2b) .2698(10) .3808(8) -.0809(8) .052(4)
C(3a) -.3585(8) .0082(7) .2256(6) .033(3)
C(3b) -.3737(9) -.0341(8) .3594(7) .046(4)
C(4a) -.1535(8) .3664(6) -.0428(6) .033(3)
C(4b) -.3175(10) .3758(8) -.0447(8) .053(4)
C(5a) .0298(8) .0229(7) .3358(6) .034(3)
C(5b) .1901(9) .0172(8) .3497(7) .046(4)
C(6a) .4600(15) .3257(14) -.3575(9) .100(7)
C(6b) .5930(15) .3845(14) -.3691(12) .095(7)
C(7a) .0741(10) .2969(8) .3864(8) .058(4)
C(7b) .0191(15) .3870(12) .4341(12) .115(7)
C(8a) -.3580(8) .2778(7) .3456(7) .041(3)
C(8b) -.5115(9) .3076(9) .3212(8) .057(4)
H(1a1) -0.154(8) 0.244(5) -0.1852(6) 0.040(6)
H(1a2) -0.156(9) 0.151(6) -0.232(6) 0.040(6)
H(1b1) -0.386(8) 0.138(6) -0.148(6) 0.045(5)
H(1b2) -0.326(9) 0.108(6) -0.029(6) 0.045(5)
H(1b3) -0.321(9) 0.005(5) -0.080(6) 0.045(5)
H(2a1) 0.282(8) 0.212(7) 0.053(5) 0.040(6)
H(2a2) 0.393(7) 0.218(6) -0.064(6) 0.040(6)
H(2b1) 0.333(7) 0.412(7) -0.051(6) 0.045(5)
H(2b2) 0.157(7) 0.402(7) -0.050(6) 0.045(5)
H(2b3) 0.271(8) 0.410(7) -0.159(5) 0.045(5)
H(3a1) -0.341(8) 0.097(5) 0.175(6) 0.040(6)
H(3a2) -0.431(8) -0.016(6) 0.197(7) 0.040(6)
H(3b1) -0.467(7) -0.018(6) 0.401(7) 0.045(5)
H(3b2) -0.287(7) -0.016(6) 0.400(7) 0.045(5)
H(3b3) -0.371(8) -0.127(5) 0.414(6) 0.045(5)
H(4a1) -0.128(8) 0.436(6) -0.028(6) 0.040(6)
H(4a2) -0.091(8) 0.365(7) -0.111(6) 0.040(6)
H(4b1) -0.306(9) 0.461(5) -0.110(6) 0.045(5)
H(4b2) -0.376(9) 0.384(7) 0.019(6) 0.045(5)
H(4b3) -0.355(9) 0.318(6) -0.066(6) 0.045(5)
H(5a1) -0.032(8) 0.039(6) 0.399(6) 0.040(6)
H(5a2) 0.003(8) -0.054(6) 0.346(7) 0.040(6)
H(5b1) 0.195(9) -0.057(6) 0.426(5) 0.045(5)
H(5b2) 0.221(9) 0.093(5) 0.355(6) 0.045(5)
H(5b3) 0.260(8) 0.007(6) 0.289(6) 0.045(5)
H(6a1) 0.480(8) 0.284(6) -0.411(6) 0.040(6)
H(6a2) 0.385(9) 0.389(7) -0.386(7) 0.040(6)
H(6b1) 0.624(8) 0.444(6) -0.454(5) 0.045(5)
H(6b2) 0.672(9) 0.323(6) -0.343(7) 0.045(5)
H(6b3) 0.576(9) 0.428(7) -0.319(6) 0.045(5)
H(7a1) 0.153(8) 0.245(6) 0.437(6) 0.040(6)
H(7a2) 0.152(8) 0.337(6) 0.293(5) 0.040(6)
H(7b1) 0.083(8) 0.442(6) 0.449(6) 0.045(5)
H(7b2) -0.054(8) 0.349(7) 0.505(6) 0.045(5)
H(7b3) -0.030(8) 0.453(6) 0.364(6) 0.045(5)
H(8a1) -0.345(8) 0.211(6) 0.421(6) 0.040(6)
H(8a2) -0.311(8) 0.346(6) 0.347(6) 0.040(6)
H(8b1) -0.576(8) 0.320(6) 0.383(6) 0.045(5)
H(8b2) -0.544(9) 0.242(6) 0.317(7) 0.045(5)
H(8b3) -0.526(9) 0.379(6) 0.245(5) 0.045(5)
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) Sb(1) O(2) 75.1(2) yes
O(1) Sb(1) O(3') 74.0(2) yes
O(1) Sb(1) O(6) 154.8(2) yes
O(2) Sb(1) O(3') 96.2(2) yes
O(2) Sb(1) O(6) 87.2(2) yes
O(3') Sb(1) O(6) 90.4(2) yes
O(4) Sb(2) O(5) 72.8(2) yes
O(4) Sb(2) O(7) 156.6(2) yes
O(4) Sb(2) O(8) 80.7(2) yes
O(5) Sb(2) O(7) 89.9(2) yes
O(5) Sb(2) O(8) 100.5(2) yes
O(7) Sb(2) O(8) 87.3(2) yes
O(1) Mn O(1') 80.4(2) yes
O(1) Mn O(2) 72.4(2) yes
O(1') Mn O(2) 96.4(2) yes
O(1) Mn O(3) 100.6(2) yes
O(1') Mn O(3) 72.5(2) yes
O(1) Mn O(4) 103.9(2) yes
O(1') Mn O(4) 172.2(2) yes
O(1) Mn O(5) 169.5(2) yes
O(1') Mn O(5) 105.0(2) yes
O(2) Mn O(3) 168.0(2) yes
O(2) Mn O(4) 91.1(2) yes
O(2) Mn O(5) 97.7(2) yes
O(3) Mn O(4) 100.2(2) yes
O(3) Mn O(5) 89.7(2) yes
O(4) Mn O(5) 71.9(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sb(1) O(1) 2.311(4) yes
Sb(1) O(2) 1.994(4) yes
Sb(1) O(3') 1.998(4) yes
Sb(1) O(6) 2.006(5) yes
Sb(2) O(4) 2.206(4) yes
Sb(2) O(5) 2.029(4) yes
Sb(2) O(7) 2.041(5) yes
Sb(2) O(8) 1.940(5) yes
Mn(1) O(1) 2.233(4) yes
Mn(1) O(2) 2.229(4) yes
Mn(1) O(3) 2.174(4) yes
Mn(1) O(4) 2.074(4) yes
Mn(1) O(5) 2.211(4) yes
O(1) C(1a) 1.442(7) yes
O(2) C(2a) 1.436(8) yes
O(3) C(3a) 1.457(8) yes
O(4) C(4a) 1.427(8) yes
O(5) C(5a) 1.445(8) yes
O(6) C(6a) 1.379(10) yes
O(7) C(7a) 1.399(9) yes
O(8) C(8a) 1.425(8) yes
C(1a) H(1a1) 1.05(8) no
C(1a) H(1a2) 0.87(8) no
C(1b) H(1b1) 1.03(8) no
C(1b) H(1b2) 0.96(8) no
C(1b) H(1b3) 0.99(8) no
C(2a) H(2a1) 0.88(8) no
C(2a) H(2a2) 1.13(8) no
C(2b) H(2b1) 0.92(8) no
C(2b) H(2b2) 1.09(8) no
C(2b) H(2b3) 0.91(8) no
C(3a) H(3a1) 1.00(8) no
C(3a) H(3a2) 0.95(8) no
C(3b) H(3b1) 0.98(8) no
C(3b) H(3b2) 1.09(8) no
C(3b) H(3b3) 1.05(8) no
C(4a) H(4a1) 1.00(8) no
C(4a) H(4a2) 0.97(8) no
C(4b) H(4b1) 1.01(8) no
C(4b) H(4b2) 0.94(8) no
C(4b) H(4b3) 0.98(8) no
C(5a) H(5a1) 0.99(8) no
C(5a) H(5a2) 0.94(8) no
C(5b) H(5b1) 1.01(8) no
C(5b) H(5b2) 1.03(8) no
C(5b) H(5b3) 0.97(8) no
C(6a) H(6a1) 1.00(8) no
C(6a) H(6a2) 1.00(8) no
C(6b) H(6b1) 1.00(8) no
C(6b) H(6b2) 1.00(9) no
C(6b) H(6b3) 1.00(8) no
C(7a) H(7a1) 1.05(8) no
C(7a) H(7a2) 1.18(8) no
C(7b) H(7b1) 1.02(8) no
C(7b) H(7b2) 0.97(8) no
C(7b) H(7b3) 1.06(8) no
C(8a) H(8a1) 0.97(8) no
C(8b) H(8b2) 0.91(8) no
C(8b) H(8b3) 1.01(8) no
