#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:59:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179498 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339558.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_4339558
loop_
_publ_author_name
'Chai, Wen-Xiang'
'Wu, Li-Ming'
'Li, Jun-Qian'
'Chen, Ling'
_publ_section_title
;
 A series of new copper iodobismuthates: structural relationships, optical
 band gaps affected by dimensionality, and distinct thermal stabilities.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8698
_journal_page_last               8704
_journal_paper_doi               10.1021/ic700904d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C8 H20 N, Bi Cu I5'
_chemical_formula_sum            'C8 H20 Bi Cu I5 N'
_chemical_formula_weight         1037.28
_chemical_name_common            'compound 2'
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.642(3)
_cell_angle_beta                 99.261(6)
_cell_angle_gamma                98.105(6)
_cell_formula_units_Z            2
_cell_length_a                   8.5180(10)
_cell_length_b                   10.8713(11)
_cell_length_c                   11.4253(12)
_cell_measurement_reflns_used    2870
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.2490
_cell_volume                     1029.75(19)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7913
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    17.044
_exptl_absorpt_correction_T_max  0.2342
_exptl_absorpt_correction_T_min  0.0833
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    3.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.759
_refine_diff_density_min         -4.255
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       0.00235(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         4621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0396
_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)+(0.0553P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                3955
_reflns_number_total             4621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700904d-file004.cif
_cod_data_source_block           2.CIF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339558
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
Bi1 Bi 0.63617(4) 0.12073(3) 0.18287(3) 0.02929(12) Uani 1 1 d .
I1 I 0.68376(8) 0.39147(6) 0.25936(6) 0.04521(18) Uani 1 1 d .
I2 I 0.84188(8) 0.05836(7) 0.38781(6) 0.04894(19) Uani 1 1 d .
I3 I 0.32848(7) 0.06638(6) 0.27700(5) 0.03800(16) Uani 1 1 d .
I4 I 0.92414(7) 0.17781(5) 0.03411(5) 0.03409(15) Uani 1 1 d .
I5 I 0.61306(7) -0.16384(5) 0.06896(5) 0.03387(15) Uani 1 1 d .
Cu1 Cu 0.17522(16) 0.05683(13) 0.05621(12) 0.0507(3) Uani 1 1 d .
N1 N 0.2217(8) 0.5857(7) 0.2996(6) 0.0328(16) Uani 1 1 d .
C1 C 0.0912(11) 0.6348(9) 0.3609(8) 0.039(2) Uani 1 1 d .
H1A H 0.0084 0.5650 0.3650 0.046 Uiso 1 1 calc R
H1B H 0.1395 0.6659 0.4420 0.046 Uiso 1 1 calc R
C2 C 0.0126(14) 0.7344(11) 0.3043(10) 0.058(3) Uani 1 1 d .
H2A H -0.0661 0.7575 0.3496 0.087 Uiso 1 1 calc R
H2B H -0.0394 0.7044 0.2247 0.087 Uiso 1 1 calc R
H2C H 0.0921 0.8057 0.3020 0.087 Uiso 1 1 calc R
C3 C 0.2836(11) 0.4847(9) 0.3714(8) 0.041(2) Uani 1 1 d .
H3A H 0.3731 0.4589 0.3384 0.050 Uiso 1 1 calc R
H3B H 0.3254 0.5207 0.4522 0.050 Uiso 1 1 calc R
C4 C 0.1674(14) 0.3737(11) 0.3765(11) 0.060(3) Uani 1 1 d .
H4A H 0.2188 0.3160 0.4239 0.090 Uiso 1 1 calc R
H4B H 0.1273 0.3351 0.2974 0.090 Uiso 1 1 calc R
H4C H 0.0796 0.3970 0.4116 0.090 Uiso 1 1 calc R
C5 C 0.1417(12) 0.5336(9) 0.1744(8) 0.044(2) Uani 1 1 d .
H5A H 0.0987 0.6001 0.1333 0.053 Uiso 1 1 calc R
H5B H 0.0514 0.4702 0.1801 0.053 Uiso 1 1 calc R
C6 C 0.2497(14) 0.4766(12) 0.0988(9) 0.063(3) Uani 1 1 d .
H6A H 0.1886 0.4464 0.0217 0.095 Uiso 1 1 calc R
H6B H 0.2905 0.4086 0.1370 0.095 Uiso 1 1 calc R
H6C H 0.3379 0.5388 0.0902 0.095 Uiso 1 1 calc R
C7 C 0.3568(11) 0.6885(9) 0.2915(8) 0.044(2) Uani 1 1 d .
H7A H 0.3142 0.7496 0.2421 0.053 Uiso 1 1 calc R
H7B H 0.4356 0.6536 0.2523 0.053 Uiso 1 1 calc R
C8 C 0.4409(16) 0.7542(12) 0.4110(10) 0.068(3) Uani 1 1 d .
H8A H 0.5252 0.8183 0.3990 0.103 Uiso 1 1 calc R
H8B H 0.4862 0.6950 0.4599 0.103 Uiso 1 1 calc R
H8C H 0.3646 0.7910 0.4497 0.103 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
I2 Bi1 I1 94.90(2) . .
I2 Bi1 I3 96.43(2) . .
I1 Bi1 I3 93.944(19) . .
I2 Bi1 I4 93.93(2) . .
I1 Bi1 I4 88.009(19) . .
I3 Bi1 I4 169.254(19) . .
I2 Bi1 I5 88.18(2) . .
I1 Bi1 I5 171.711(19) . .
I3 Bi1 I5 93.356(19) . .
I4 Bi1 I5 84.097(17) . .
I2 Bi1 I5 174.29(2) . 2_655
I1 Bi1 I5 90.813(19) . 2_655
I3 Bi1 I5 83.178(18) . 2_655
I4 Bi1 I5 86.231(18) . 2_655
I5 Bi1 I5 86.160(17) . 2_655
I2 Bi1 Bi1 132.415(19) . 2_655
I1 Bi1 Bi1 132.262(18) . 2_655
I3 Bi1 Bi1 87.487(17) . 2_655
I4 Bi1 Bi1 83.406(16) . 2_655
I5 Bi1 Bi1 44.241(12) . 2_655
I5 Bi1 Bi1 41.920(12) 2_655 2_655
Cu1 I3 Bi1 87.80(3) . .
Cu1 I4 Cu1 71.46(5) 1_655 2_655
Cu1 I4 Bi1 122.67(4) 1_655 .
Cu1 I4 Bi1 83.23(3) 2_655 .
Cu1 I5 Bi1 82.52(3) 2_655 .
Cu1 I5 Bi1 79.40(3) 2_655 2_655
Bi1 I5 Bi1 93.840(17) . 2_655
I3 Cu1 I4 113.54(5) . 1_455
I3 Cu1 I4 111.04(5) . 2_655
I4 Cu1 I4 108.54(5) 1_455 2_655
I3 Cu1 I5 106.39(5) . 2_655
I4 Cu1 I5 108.40(5) 1_455 2_655
I4 Cu1 I5 108.79(5) 2_655 2_655
I3 Cu1 Cu1 130.49(7) . 2
I4 Cu1 Cu1 54.37(4) 1_455 2
I4 Cu1 Cu1 54.17(4) 2_655 2
I5 Cu1 Cu1 123.10(7) 2_655 2
C7 N1 C3 110.8(7) . .
C7 N1 C5 108.7(7) . .
C3 N1 C5 111.2(7) . .
C7 N1 C1 111.6(7) . .
C3 N1 C1 107.5(6) . .
C5 N1 C1 107.1(6) . .
C2 C1 N1 116.6(8) . .
C2 C1 H1A 108.1 . .
N1 C1 H1A 108.1 . .
C2 C1 H1B 108.1 . .
N1 C1 H1B 108.1 . .
H1A C1 H1B 107.3 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 N1 116.3(8) . .
C4 C3 H3A 108.2 . .
N1 C3 H3A 108.2 . .
C4 C3 H3B 108.2 . .
N1 C3 H3B 108.2 . .
H3A C3 H3B 107.4 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 C6 115.7(8) . .
N1 C5 H5A 108.4 . .
C6 C5 H5A 108.4 . .
N1 C5 H5B 108.4 . .
C6 C5 H5B 108.4 . .
H5A C5 H5B 107.4 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N1 C7 C8 114.1(8) . .
N1 C7 H7A 108.7 . .
C8 C7 H7A 108.7 . .
N1 C7 H7B 108.7 . .
C8 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 I2 2.8686(7) .
Bi1 I1 2.9689(7) .
Bi1 I3 2.9877(7) .
Bi1 I4 3.2152(7) .
Bi1 I5 3.2461(7) .
Bi1 I5 3.3899(7) 2_655
Bi1 Bi1 4.8479(8) 2_655
I3 Cu1 2.6357(15) .
I4 Cu1 2.6512(13) 1_655
I4 Cu1 2.6578(15) 2_655
I5 Cu1 2.6648(14) 2_655
I5 Bi1 3.3899(7) 2_655
Cu1 I4 2.6512(13) 1_455
Cu1 I4 2.6578(15) 2_655
Cu1 I5 2.6648(14) 2_655
Cu1 Cu1 3.100(3) 2
N1 C7 1.506(11) .
N1 C3 1.516(11) .
N1 C5 1.519(11) .
N1 C1 1.543(10) .
C1 C2 1.480(13) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.460(15) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.525(13) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.518(14) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
