#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/98/2009814.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_2009814
loop_
_publ_author_name
'Visciglio, V. M.'
'Fanwick, P. E.'
'Rothwell, I. P.'
_publ_section_title
;
 A dinuclear niobium oxo compound
 [Nb(OC₆H₃ⁱPr₂-2,6)₃O]₂
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              900
_journal_page_last               902
_journal_paper_doi               10.1107/S010827019301176X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C72 H102 Nb2 O8'
_chemical_formula_sum            'C72 H102 Nb2 O8'
_chemical_formula_weight         1281.42
_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           'Cromer & Waber (1974)'
_cell_angle_alpha                113.614(5)
_cell_angle_beta                 96.978(6)
_cell_angle_gamma                111.101(5)
_cell_formula_units_Z            1
_cell_length_a                   11.9492(8)
_cell_length_b                   13.313(7)
_cell_length_c                   13.4200(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      41
_cell_measurement_theta_min      35
_cell_volume                     1734.5(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5107
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        +-<3
_diffrn_standards_interval_time  83.33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.14
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.199
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4149
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²F + (0.02F)² + 1 - F]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          4149
_reflns_number_total             5107
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            st1066.cif
_cod_data_source_block           st1066_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^F + (0.02F)^2^ + 1 - 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 +
(0.02F)^2^ + 1 - F]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1734.6(6)
_cod_database_code               2009814
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
Nb .07220(3) .08388(2) .12716(2)
O(1) .1974(2) .1053(2) .2434(2)
O(2) .1641(2) .2364(2) .1351(2)
O(3) -.0551(2) .0511(2) .1951(2)
O(B) -.0679(2) .0493(2) -.0116(2)
C(11) .2920(3) .1490(3) .3404(3)
C(12) .3147(4) .2560(3) .4366(3)
C(13) .4159(4) .3001(4) .5318(4)
C(14) .4878(4) .2403(4) .5303(4)
C(15) .4610(4) .1326(3) .4353(4)
C(16) .3614(4) .0827(3) .3377(3)
C(21) .2382(3) .3411(3) .1345(3)
C(22) .3598(4) .3617(3) .1274(3)
C(23) .4325(4) .4704(4) .1280(4)
C(24) .3889(5) .5532(4) .1357(4)
C(25) .2707(5) .5315(3) .1438(4)
C(26) .1923(4) .4250(3) .1432(3)
C(31) -.1229(3) .0339(3) .2669(3)
C(32) -.1486(4) -.0697(4) .2809(3)
C(33) -.2183(5) -.0823(5) .3551(4)
C(34) -.2575(5) .0033(5) .4110(4)
C(35) -.2323(4) .1021(5) .3946(4)
C(36) -.1638(4) .1213(4) .3208(3)
C(121) .3025(6) .4431(4) .4459(4)
C(122) .2333(4) .3211(3) .4400(3)
C(123) .1742(5) .3334(4) .5357(4)
C(161) .4006(6) -.0156(5) .1529(5)
C(162) .3273(4) -.0364(3) .2317(4)
C(163) .3433(6) -.1304(4) .2601(6)
C(221) .4076(7) .1981(5) .0017(5)
C(222) .4097(4) .2698(4) .1184(3)
C(223) .5345(6) .3262(6) .2021(8)
C(261) -.0313(5) .3444(5) .0312(5)
C(262) .0605(4) .4015(3) .1499(4)
C(263) .0520(5) .5130(5) .2337(6)
C(321) -.1987(6) -.2939(5) .1747(4)
C(322) -.1008(5) -.1613(4) .2229(3)
C(323) .0183(5) -.1351(5) .3045(5)
C(361) -.2250(4) .1817(4) .1793(4)
C(362) -.1407(4) .2259(4) .2965(4)
C(363) -.1544(5) .3324(5) .3852(6)
H131 .433 .373 .602
H141 .563 .279 .595
H151 .513 .089 .435
H231 .518 .488 .125
H241 .444 .630 .139
H251 .239 .588 .143
H331 -.240 -.156 .365
H341 -.304 -.008 .463
H351 -.258 .164 .436
H1211 .372 .496 .515
H1212 .248 .481 .444
H1213 .334 .434 .382
H1221 .164 .271 .369
H1231 .237 .377 .608
H1232 .119 .254 .525
H1233 .124 .377 .537
H1611 .385 -.089 .088
H1612 .491 .027 .194
H1613 .383 .037 .127
H1621 .238 -.072 .191
H1631 .285 -.157 .298
H1632 .427 -.096 .310
H1633 .331 -.202 .192
H2211 .452 .153 -.004
H2212 .447 .256 -.027
H2213 .323 .147 -.050
H2221 .354 .209 .136
H2231 .564 .269 .200
H2232 .594 .390 .196
H2233 .528 .365 .282
H2611 -.108 .353 .035
H2612 -.056 .258 -.013
H2613 .005 .384 -.011
H2621 .033 .343 .177
H2631 .120 .556 .305
H2632 -.024 .497 .248
H2633 .068 .572 .204
H3211 -.220 -.311 .235
H3212 -.173 -.352 .129
H3213 -.278 -.309 .126
H3221 -.080 -.154 .158
H3231 .076 -.047 .346
H3232 .067 -.174 .264
H3233 .002 -.161 .359
H3611 -.311 .128 .167
H3612 -.199 .136 .118
H3613 -.227 .249 .168
H3621 -.053 .258 .298
H3631 -.125 .346 .460
H3632 -.246 .311 .370
H3633 -.117 .406 .381
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
Nb Nb O(1) 140.70(8) yes
Nb Nb O(2) 103.09(9) yes
Nb Nb O(3) 102.39(9) yes
Nb Nb O(B) 35.45(6) yes
Nb Nb O(B) 42.83(8) yes
O(1) Nb O(2) 95.30(10) yes
O(1) Nb O(3) 94.80(10) yes
O(1) Nb O(B) 176.10(10) yes
O(1) Nb O(B) 97.90(10) yes
O(2) Nb O(3) 124.60(10) yes
O(2) Nb O(B) 86.50(10) yes
O(2) Nb O(B) 116.90(10) yes
O(3) Nb O(B) 86.80(10) yes
O(3) Nb O(B) 115.30(10) yes
O(B) Nb O(B) 78.30(10) yes
Nb O(B) Nb 101.70(10) yes
Nb O(1) C(11) 166.3(2) yes
Nb O(2) C(21) 173.6(3) yes
Nb O(3) C(31) 165.2(3) yes
C(26) C(262) C(263) 114.1(5) no
C(261) C(262) C(263) 111.1(5) no
C(32) C(322) C(321) 113.3(5) no
C(32) C(322) C(323) 110.2(5) no
C(321) C(322) C(323) 110.4(5) no
C(36) C(362) C(361) 110.5(4) no
C(36) C(362) C(363) 114.9(5) no
C(361) C(362) C(363) 109.7(5) no
O(1) C(11) C(12) 118.7(4) no
O(1) C(11) C(16) 118.1(4) no
C(12) C(11) C(16) 123.2(4) no
C(11) C(12) C(13) 116.6(4) no
C(11) C(12) C(122) 122.2(4) no
C(13) C(12) C(122) 121.1(4) no
C(12) C(13) C(14) 121.5(5) no
C(13) C(14) C(15) 120.7(5) no
C(14) C(15) C(16) 121.1(4) no
C(11) C(16) C(15) 116.8(4) no
C(11) C(16) C(162) 120.3(4) no
C(15) C(16) C(162) 122.9(4) no
O(2) C(21) C(22) 118.8(4) no
O(2) C(21) C(26) 119.1(4) no
C(22) C(21) C(26) 122.0(4) no
C(21) C(22) C(23) 116.8(4) no
C(21) C(22) C(222) 121.8(4) no
C(23) C(22) C222) 121.4(4) no
C(22) C(23) C(24) 122.0(5) no
C(23) C(24) C(25) 120.0(5) no
C(24) C(25) C(26) 121.5(5) no
C(21) C(26) C(25) 117.7(5) no
C(21) C(26) C(262) 121.6(4) no
C(25) C(26) C(262) 120.6(4) no
O(3) C(31) C(32) 118.9(4) no
O(3) C(31) C(36) 117.3(4) no
C(32) C(31) C(36) 123.9(4) no
C(31) C(32) C(33) 116.2(5) no
C(31) C(32) C(322) 122.5(4) no
C(33) C(32) C(322) 121.2(5) no
C(32) C(33) C(34) 121.2(6) no
C(33) C(34) C(35) 121.2(5) no
C(34) C(35) C(36) 121.3(5) no
C(31) C(36) C(35) 116.1(5) no
C(31) C(36) C(362) 121.4(4) no
C(35) C(36) C(362) 122.4(5) no
C(12) C(122) C(121) 112.4(5) no
C(12) C(122) C(123) 112.3(4) no
C(121) C(122) C(123) 111.0(4) no
C(16) C(162) C(161) 111.6(4) no
C(16) C(162) C(163) 112.3(5) no
C(161) C(162) C(163) 110.6(5) no
C(22) C(222) C(221) 112.1(5) no
C(22) C(222) C(223) 112.7(5) no
(221) C(222) C(223) 112.0(7) no
C(26) C(262) C(261) 110.3(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Nb Nb 3.0498(7) yes
Nb O(1) 1.877(3) yes
Nb O(2) 1.880(3) yes
Nb O(3) 1.874(3) yes
Nb O(B) 2.117(3) yes
Nb O(B) 1.807(2) yes
O(1) C(11) 1.368(4) yes
O(2) C(21) 1.360(4) yes
O(3) C(31) 1.368(4) yes
C(11) C(12) 1.390(6) no
C(11) C(16) 1.405(6) no
C(12) C(13) 1.397(6) no
C(12) C(122) 1.512(6) no
C(13) C(14) 1.362(7) no
C(14) C(15) 1.375(7) no
C(15) C(16) 1.389(6) no
C(16) C(162) 1.514(6) no
C(21) C(22) 1.401(6) no
C(21) C(26) 1.384(6) no
C(22) C(23) 1.391(6) no
C(22) C(222) 1.515(6) no
C(23) C(24) 1.353(8) no
C(24) C(25) 1.364(8) no
C(25) C(26) 1.385(7) no
C(26) C(262) 1.513(7) no
C(31) C(32) 1.396(6) no
C(31) C(36) 1.392(6) no
C(32) C(33) 1.395(7) no
C(32) C(322) 1.506(7) no
C(33) C(34) 1.365(9) no
C(34) C(35) 1.354(9) no
C(35) C(36) 1.402(7) no
C(36) C(362) 1.493(7) no
C(121) C(122) 1.497(7) no
C(122) C(123) 1.520(7) no
C(161) C(162) 1.498(7) no
C(162) C(163) 1.512(7) no
C(221) C(222) 1.463(8) no
C(222) C(223) 1.469(8) no
C(261) C(262) 1.525(8) no
C(262) C(263) 1.510(8) no
C(321) C(322) 1.522(8) no
C(322) C(323) 1.518(8) no
C(361) C(362) 1.510(8) no
C(362) C(363) 1.522(7) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057202
