#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000322.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_4000322
loop_
_publ_author_name
'Thurston, John H.'
'Ould-Ely, Teyeb'
'Trahan, Daniel'
'Whitmire, Kenton H.'
_publ_section_title
;
Nanostructured bimetallic oxide ion conducting ceramics
from single-source molecular precursors
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0342851
_journal_year                    2003
_chemical_formula_sum            'C37 H30 Bi Cu N2 O11'
_chemical_formula_weight         951.15
_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
_cell_angle_alpha                93.17(3)
_cell_angle_beta                 108.60(3)
_cell_angle_gamma                106.38(3)
_cell_formula_units_Z            2
_cell_length_a                   10.240(2)
_cell_length_b                   13.279(3)
_cell_length_c                   13.705(3)
_cell_measurement_reflns_used    4639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.590
_cell_measurement_theta_min      4.425
_cell_volume                     1672.7(6)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker SMART 1k CCD'
_diffrn_measurement_method       '2 theta/omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7198
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    5.957
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.758585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 1999)'
_exptl_crystal_colour            burgundy
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         4767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                4252
_reflns_number_total             4767
_reflns_threshold_expression     >2sigma(I)
_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.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000322
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.31903(2) 0.275032(15) 0.352436(15) 0.02803(9) Uani 1 1 d . A .
Cu1 Cu 0.68184(7) 0.28430(5) 0.46330(5) 0.03389(17) Uani 1 1 d . . .
O1 O 0.5749(4) 0.2952(3) 0.3245(3) 0.0345(9) Uani 1 1 d . . .
N1 N 0.8081(5) 0.2213(4) 0.4215(4) 0.0456(13) Uani 1 1 d . . .
C1 C 0.5987(6) 0.2690(4) 0.2380(4) 0.0361(14) Uani 1 1 d . . .
O2 O 0.5779(4) 0.3623(3) 0.5122(3) 0.0320(9) Uani 1 1 d . . .
N2 N 0.7719(5) 0.2513(4) 0.5993(4) 0.0405(12) Uani 1 1 d . . .
C2 C 0.5126(7) 0.2865(4) 0.1420(5) 0.0453(15) Uani 1 1 d . . .
H2A H 0.4390 0.3153 0.1400 0.054 Uiso 1 1 calc R . .
C3 C 0.5346(8) 0.2621(5) 0.0508(5) 0.0563(19) Uani 1 1 d . . .
H3A H 0.4775 0.2768 -0.0110 0.068 Uiso 1 1 calc R . .
C4 C 0.6400(9) 0.2161(6) 0.0492(6) 0.069(2) Uani 1 1 d . . .
H4A H 0.6526 0.1980 -0.0129 0.082 Uiso 1 1 calc R . .
C5 C 0.7236(8) 0.1985(6) 0.1407(6) 0.063(2) Uani 1 1 d . . .
H5A H 0.7953 0.1686 0.1401 0.075 Uiso 1 1 calc R . .
C6 C 0.7085(7) 0.2226(4) 0.2371(5) 0.0432(15) Uani 1 1 d . . .
C7 C 0.8049(7) 0.2018(5) 0.3279(6) 0.0497(17) Uani 1 1 d . . .
H7A H 0.8721 0.1710 0.3188 0.060 Uiso 1 1 calc R . .
C8 C 0.9181(8) 0.2016(6) 0.5093(6) 0.067(2) Uani 1 1 d . . .
H8A H 1.0049 0.2632 0.5336 0.080 Uiso 1 1 calc R . .
H8B H 0.9438 0.1411 0.4881 0.080 Uiso 1 1 calc R . .
C9 C 0.8575(8) 0.1798(5) 0.5944(6) 0.062(2) Uani 1 1 d . . .
H9A H 0.7962 0.1063 0.5810 0.075 Uiso 1 1 calc R . .
H9B H 0.9360 0.1914 0.6606 0.075 Uiso 1 1 calc R . .
C10 C 0.7608(6) 0.2837(5) 0.6850(5) 0.0427(15) Uani 1 1 d . . .
H10A H 0.8123 0.2627 0.7451 0.051 Uiso 1 1 calc R . .
C11 C 0.6756(6) 0.3497(4) 0.6961(4) 0.0341(13) Uani 1 1 d . . .
C12 C 0.6749(7) 0.3775(5) 0.7972(5) 0.0460(16) Uani 1 1 d . . .
H12A H 0.7315 0.3544 0.8535 0.055 Uiso 1 1 calc R . .
C13 C 0.5939(7) 0.4367(5) 0.8137(5) 0.0524(17) Uani 1 1 d . . .
H13A H 0.5949 0.4539 0.8807 0.063 Uiso 1 1 calc R . .
C14 C 0.5095(6) 0.4715(4) 0.7308(5) 0.0411(15) Uani 1 1 d . . .
H14A H 0.4538 0.5122 0.7425 0.049 Uiso 1 1 calc R . .
C15 C 0.5068(6) 0.4470(4) 0.6320(4) 0.0340(13) Uani 1 1 d . . .
H15A H 0.4496 0.4718 0.5776 0.041 Uiso 1 1 calc R . .
C16 C 0.5883(6) 0.3853(4) 0.6107(4) 0.0302(12) Uani 1 1 d . . .
O21 O 0.2497(4) 0.2015(3) 0.6826(3) 0.0447(10) Uani 1 1 d . . .
H21A H 0.2362 0.2225 0.6262 0.067 Uiso 1 1 calc R . .
C21 C 0.3357(6) 0.1388(4) 0.6920(4) 0.0312(13) Uani 1 1 d . . .
O22 O 0.2750(4) 0.2203(3) 0.5014(3) 0.0314(8) Uani 1 1 d . . .
C22 C 0.3778(6) 0.1001(4) 0.7857(4) 0.0384(14) Uani 1 1 d . . .
H22A H 0.3460 0.1173 0.8389 0.046 Uiso 1 1 calc R . .
O23 O 0.3963(4) 0.1347(3) 0.4432(3) 0.0343(9) Uani 1 1 d . . .
C23 C 0.4659(6) 0.0368(4) 0.8003(5) 0.0380(14) Uani 1 1 d . . .
H23A H 0.4931 0.0115 0.8632 0.046 Uiso 1 1 calc R . .
C24 C 0.5142(6) 0.0105(4) 0.7221(4) 0.0365(14) Uani 1 1 d . . .
H24A H 0.5741 -0.0320 0.7320 0.044 Uiso 1 1 calc R . .
C25 C 0.4725(6) 0.0479(4) 0.6296(4) 0.0335(13) Uani 1 1 d . . .
H25A H 0.5045 0.0297 0.5769 0.040 Uiso 1 1 calc R . .
C26 C 0.3834(5) 0.1127(4) 0.6121(4) 0.0274(12) Uani 1 1 d . . .
C27 C 0.3501(6) 0.1566(4) 0.5142(4) 0.0291(12) Uani 1 1 d . . .
O31A O -0.0099(8) 0.4341(6) 0.0862(6) 0.069(2) Uani 0.602(6) 1 d P A 1
H31A H 0.0466 0.4004 0.1071 0.103 Uiso 0.602(6) 1 calc PR A 1
H36A H 0.0143(12) 0.4772(9) 0.4204(9) 0.083 Uiso 1 1 d . B 1
O31B O 0.0143(12) 0.4772(9) 0.4204(9) 0.069(2) Uani 0.398(6) 1 d P A 2
H31C H 0.0690 0.4412 0.4282 0.103 Uiso 0.398(6) 1 calc PR A 2
H31B H -0.0099(8) 0.4341(6) 0.0862(6) 0.083 Uiso 1 1 d . C 2
O32 O 0.1503(4) 0.3438(3) 0.2144(3) 0.0393(9) Uani 1 1 d . A .
O33 O 0.1556(4) 0.3618(3) 0.3770(3) 0.0404(10) Uani 1 1 d . A .
C31 C -0.0446(5) 0.4615(3) 0.1555(3) 0.0541(18) Uani 1 1 d G . .
C32 C -0.1428(5) 0.5182(4) 0.1301(4) 0.088(3) Uani 1 1 d G A .
H32A H -0.1791 0.5304 0.0620 0.105 Uiso 1 1 calc R . .
C33 C -0.1868(4) 0.5567(3) 0.2065(5) 0.095(4) Uani 1 1 d G A .
H33A H -0.2525 0.5946 0.1895 0.114 Uiso 1 1 calc R . .
C34 C -0.1325(5) 0.5385(3) 0.3083(5) 0.079(3) Uani 1 1 d G A .
H34A H -0.1620 0.5642 0.3594 0.095 Uiso 1 1 calc R . .
C35 C -0.0343(4) 0.4818(3) 0.3337(3) 0.0526(18) Uani 1 1 d G A .
C36 C 0.0096(4) 0.4433(3) 0.2573(3) 0.0391(15) Uani 1 1 d G A .
C37 C 0.1107(6) 0.3795(4) 0.2821(5) 0.0343(14) Uani 1 1 d . . .
O41 O 0.2256(4) 0.0029(3) 0.0452(3) 0.0392(9) Uani 1 1 d . . .
H41A H 0.2666 0.0604 0.0839 0.059 Uiso 1 1 calc R . .
C41 C 0.1154(6) -0.0546(4) 0.0738(4) 0.0304(12) Uani 1 1 d . A .
O42 O 0.2678(4) 0.1467(3) 0.2000(3) 0.0343(9) Uani 1 1 d . . .
C42 C 0.0378(6) -0.1563(4) 0.0182(5) 0.0394(14) Uani 1 1 d . . .
H42A H 0.0626 -0.1817 -0.0357 0.047 Uiso 1 1 calc R . .
O43 O 0.1161(4) 0.1268(3) 0.2853(3) 0.0320(8) Uani 1 1 d . . .
C43 C -0.0751(7) -0.2191(5) 0.0423(5) 0.0446(15) Uani 1 1 d . . .
H43A H -0.1249 -0.2875 0.0052 0.054 Uiso 1 1 calc R . .
C44 C -0.1166(6) -0.1836(4) 0.1203(5) 0.0409(15) Uani 1 1 d . . .
H44A H -0.1947 -0.2268 0.1350 0.049 Uiso 1 1 calc R . .
C45 C -0.0402(6) -0.0824(4) 0.1765(4) 0.0341(13) Uani 1 1 d . A .
H45A H -0.0665 -0.0580 0.2301 0.041 Uiso 1 1 calc R . .
C46 C 0.0758(5) -0.0164(4) 0.1540(4) 0.0262(12) Uani 1 1 d . . .
C47 C 0.1553(6) 0.0900(4) 0.2148(4) 0.0285(12) Uani 1 1 d . A .
