#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:29:59 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/51/7045126.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_7045126
loop_
_publ_author_name
'Gomez, G. E.'
'D'vries, R. F.'
'Lionello, D. F.'
'Aguirre-Díaz, L M'
'Spinosa, M.'
'Costa, C. S.'
'Fuertes, M. C.'
'Pizarro, R. A.'
'Kaczmarek, A. M.'
'Ellena, J.'
'Rozes, L.'
'Iglesias, M.'
'Van Deun, R.'
'Sanchez, C.'
'Monge, M. A.'
'Soler-Illia, G J A A'
_publ_section_title
;
 Exploring physical and chemical properties in new multifunctional
 indium-, bismuth-, and zinc-based 1D and 2D coordination polymers.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1808
_journal_page_last               1818
_journal_paper_doi               10.1039/c7dt04287f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C8 H11 Bi N2 O8'
_chemical_formula_sum            'C8 H11 Bi N2 O8'
_chemical_formula_weight         472.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-07-10 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.479(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.337(5)
_cell_length_b                   12.223(3)
_cell_length_c                   10.707(3)
_cell_measurement_reflns_used    2822
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.6
_cell_volume                     2323.6(11)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: -70.0000 - 110.0000
         Image width: 1.0000
            Exp time: 40.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 0.0000
                 XTD: 50.3266
              2theta: 27.5575
scan:
    Number of images: 180
               Slice: -70.0000 - 110.0000
         Image width: 1.0000
            Exp time: 40.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 120.0000
                 XTD: 50.3266
              2theta: 27.5575
scan:
    Number of images: 180
               Slice: -70.0000 - 110.0000
         Image width: 1.0000
            Exp time: 40.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 240.0000
                 XTD: 50.3266
              2theta: 27.5575
;
_diffrn_measurement_device
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.052698
_diffrn_orient_matrix_UB_12      0.006464
_diffrn_orient_matrix_UB_13      -0.018802
_diffrn_orient_matrix_UB_21      -0.013916
_diffrn_orient_matrix_UB_22      0.055807
_diffrn_orient_matrix_UB_23      0.058187
_diffrn_orient_matrix_UB_31      0.006324
_diffrn_orient_matrix_UB_32      0.070217
_diffrn_orient_matrix_UB_33      -0.065832
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2604
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.271
_diffrn_reflns_theta_min         2.023
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    15.217
_exptl_absorpt_correction_T_max  0.527
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.42t (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.699
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.940
_refine_diff_density_min         -1.768
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0224P)²+1.7249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2154
_reflns_number_total             2604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04287f2.cif
_cod_data_source_block           Bi13
_cod_depositor_comments
'Adding full bibliography for 7045123--7045126.cif.'
_cod_database_code               7045126
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C3(H3A,H3B), C2(H2C,H2D)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Bi1 Bi 0.67631(2) 0.75556(2) 0.60718(2) 0.02165(9) Uani 1 1 d .
O5 O 0.6507(3) 0.7684(3) 0.8168(4) 0.0339(10) Uani 1 1 d .
O3 O 0.7071(2) 0.6296(3) 0.4701(4) 0.0300(9) Uani 1 1 d .
N2 N 0.6089(2) 0.8131(4) 1.0293(4) 0.0275(11) Uani 1 1 d .
H2A H 0.659010 0.815201 1.052729 0.033 Uiso 1 1 calc R
H2B H 0.595548 0.745537 1.001916 0.033 Uiso 1 1 calc R
O4 O 0.7539(2) 0.4650(4) 0.4510(4) 0.0426(11) Uani 1 1 d .
C4 C 0.7237(3) 0.5307(5) 0.5080(5) 0.0269(13) Uani 1 1 d .
C5 C 0.6134(3) 0.8575(5) 0.8075(6) 0.0283(13) Uani 1 1 d .
C6 C 0.5826(3) 0.8893(4) 0.9201(5) 0.0280(13) Uani 1 1 d .
H6A H 0.598631 0.962996 0.947298 0.034 Uiso 1 1 calc R
H6B H 0.527947 0.888539 0.893880 0.034 Uiso 1 1 calc R
O6 O 0.6011(3) 0.9183(3) 0.7120(4) 0.0436(12) Uani 1 1 d .
C7 C 0.5804(3) 0.8346(5) 1.1448(5) 0.0296(14) Uani 1 1 d .
H7A H 0.537777 0.787232 1.143385 0.036 Uiso 1 1 calc R
H7B H 0.563172 0.909810 1.142886 0.036 Uiso 1 1 calc R
O1 O 0.5552(2) 0.7101(4) 0.5429(4) 0.0407(11) Uani 1 1 d .
C1 C 0.5309(3) 0.6261(5) 0.5886(6) 0.0300(13) Uani 1 1 d .
C3 C 0.7083(4) 0.4975(5) 0.6338(6) 0.0337(14) Uani 1 1 d .
H3A H 0.681019 0.428691 0.621549 0.040 Uiso 1 1 calc R
H3B H 0.755960 0.484994 0.696101 0.040 Uiso 1 1 calc R
C2 C 0.5863(3) 0.5493(5) 0.6746(7) 0.0371(15) Uani 1 1 d .
H2C H 0.576684 0.549090 0.759618 0.045 Uiso 1 1 calc R
H2D H 0.577560 0.475768 0.640088 0.045 Uiso 1 1 calc R
O8 O 0.7041(2) 0.7887(4) 1.2506(4) 0.0320(9) Uani 1 1 d .
O7 O 0.6236(2) 0.8297(4) 1.3692(4) 0.0387(11) Uani 1 1 d .
C8 C 0.6405(3) 0.8153(4) 1.2672(6) 0.0271(13) Uani 1 1 d .
N1 N 0.6649(2) 0.5775(4) 0.6874(4) 0.0239(10) Uani 1 1 d .
H1 H 0.688399 0.580384 0.780224 0.029 Uiso 1 1 calc R
O2 O 0.4624(2) 0.6072(4) 0.5687(5) 0.0452(12) Uani 1 1 d .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O5 Bi1 O7 139.81(13) . 1_554
O3 Bi1 O5 140.92(13) . .
O3 Bi1 O8 85.54(14) . 7_667
O3 Bi1 O7 72.73(13) . 1_554
O3 Bi1 N1 70.93(14) . .
O1 Bi1 O5 83.82(16) . .
O1 Bi1 O3 91.20(17) . .
O1 Bi1 O8 145.47(15) . 7_667
O1 Bi1 O7 72.03(14) . 1_554
O1 Bi1 N1 73.22(16) . .
O8 Bi1 O5 77.52(14) 7_667 .
O8 Bi1 O7 138.07(13) 7_667 1_554
N1 Bi1 O5 70.53(14) . .
N1 Bi1 O8 73.25(15) . 7_667
N1 Bi1 O7 128.26(15) . 1_554
C5 O5 Bi1 102.0(4) . .
C4 O3 Bi1 120.3(4) . .
H2A N2 H2B 107.4 . .
C6 N2 H2A 108.3 . .
C6 N2 H2B 108.3 . .
C6 N2 C7 115.7(4) . .
C7 N2 H2A 108.3 . .
C7 N2 H2B 108.3 . .
O3 C4 C3 117.1(5) . .
O4 C4 O3 124.1(6) . .
O4 C4 C3 118.7(5) . .
O5 C5 C6 117.3(5) . .
O6 C5 O5 124.0(5) . .
O6 C5 C6 118.7(5) . .
N2 C6 C5 110.9(4) . .
N2 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.0 . .
N2 C7 H7A 109.4 . .
N2 C7 H7B 109.4 . .
N2 C7 C8 111.4(5) . .
H7A C7 H7B 108.0 . .
C8 C7 H7A 109.4 . .
C8 C7 H7B 109.4 . .
C1 O1 Bi1 120.2(4) . .
O1 C1 C2 119.4(5) . .
O2 C1 O1 121.6(6) . .
O2 C1 C2 119.0(6) . .
C4 C3 H3A 108.7 . .
C4 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
N1 C3 C4 114.4(5) . .
N1 C3 H3A 108.7 . .
N1 C3 H3B 108.7 . .
C1 C2 H2C 108.7 . .
C1 C2 H2D 108.7 . .
H2C C2 H2D 107.6 . .
N1 C2 C1 114.2(5) . .
N1 C2 H2C 108.7 . .
N1 C2 H2D 108.7 . .
C8 O8 Bi1 134.2(4) . 7_667
C8 O7 Bi1 134.2(4) . 1_556
O8 C8 C7 114.7(5) . .
O7 C8 C7 117.5(5) . .
O7 C8 O8 127.8(5) . .
Bi1 N1 H1 106.1 . .
C3 N1 Bi1 111.5(3) . .
C3 N1 H1 106.1 . .
C2 N1 Bi1 111.0(3) . .
C2 N1 C3 115.3(5) . .
C2 N1 H1 106.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 O5 2.411(4) .
Bi1 O3 2.293(4) .
Bi1 O1 2.224(4) .
Bi1 O8 2.398(4) 7_667
Bi1 O7 2.649(4) 1_554
Bi1 N1 2.369(4) .
O5 C5 1.277(7) .
O3 C4 1.287(7) .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 C6 1.478(6) .
N2 C7 1.482(6) .
O4 C4 1.222(7) .
C4 C3 1.500(8) .
C5 C6 1.505(7) .
C5 O6 1.238(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.505(7) .
O1 C1 1.266(7) .
C1 C2 1.514(8) .
C1 O2 1.243(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 N1 1.464(7) .
C2 H2C 0.9700 .
C2 H2D 0.9700 .
C2 N1 1.455(7) .
O8 C8 1.265(7) .
O7 C8 1.220(7) .
N1 H1 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Bi1 O5 C5 C6 176.0(4) .
Bi1 O5 C5 O6 -3.7(7) .
Bi1 O3 C4 O4 -165.8(4) .
Bi1 O3 C4 C3 10.9(7) .
Bi1 O1 C1 C2 -7.4(7) .
Bi1 O1 C1 O2 169.7(4) .
Bi1 O8 C8 C7 -179.4(4) 7_667
Bi1 O8 C8 O7 3.0(10) 7_667
Bi1 O7 C8 C7 156.1(4) 1_556
Bi1 O7 C8 O8 -26.3(10) 1_556
O5 C5 C6 N2 5.8(7) .
O3 C4 C3 N1 9.3(8) .
N2 C7 C8 O8 2.6(7) .
N2 C7 C8 O7 -179.6(5) .
O4 C4 C3 N1 -173.8(5) .
C4 C3 N1 Bi1 -23.1(6) .
C4 C3 N1 C2 104.6(6) .
C6 N2 C7 C8 -141.1(5) .
O6 C5 C6 N2 -174.5(5) .
C7 N2 C6 C5 -178.5(5) .
O1 C1 C2 N1 -4.7(8) .
C1 C2 N1 Bi1 13.0(6) .
C1 C2 N1 C3 -114.9(6) .
O2 C1 C2 N1 178.0(5) .
