#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:31:17 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/61/7046102.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_7046102
loop_
_publ_author_name
'Sorg, Jens R.'
'Wehner, Tobias'
'Matthes, Philipp R.'
'Sure, Rebecca'
'Grimme, Stefan'
'Heine, Johanna'
'Müller-Buschbaum, Klaus'
_publ_section_title
;
 Bismuth as a versatile cation for luminescence in coordination polymers
 from BiX₃/4,4'-bipy: understanding of photophysics by quantum
 chemical calculations and structural parallels to lanthanides.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7669
_journal_page_last               7681
_journal_paper_doi               10.1039/c8dt00642c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C10 H8 Cl4 N2 Sm), 4(C5 H5.5 N)'
_chemical_formula_sum            'C40 H38 Cl8 N8 Sm2'
_chemical_formula_weight         1215.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-10-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2018-03-28 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.205(4)
_cell_length_b                   12.340(4)
_cell_length_c                   8.1926(16)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.45
_cell_volume                     1132.5(7)
_computing_cell_refinement       'SAINT v7.53A (Bruker, 2008)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.036
_diffrn_reflns_theta_min         2.456
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.079
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(BRUKER SADABS,2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       plate
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²+0.8449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1310
_reflns_number_total             1312
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00642c2.cif
_cod_data_source_block           compound6
_cod_depositor_comments
'Adding full bibliography for 7046099--7046109.cif.'
_cod_original_cell_volume        1132.5(6)
_cod_database_code               7046102
_shelxl_version_number           2014/6
_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) groups, All N(H) groups
2. Others
 Fixed Sof: H2A(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), N2(H2A), C4(H4), C5(H5), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.5000 0.5000 0.0000 0.02090(7) Uani 1 4 d S T P . .
Cl1 Cl 0.32119(6) 0.5000 0.06134(9) 0.03088(14) Uani 1 2 d S T P . .
Cl2 Cl 0.66722(6) 0.5000 0.37376(8) 0.03095(14) Uani 1 2 d S T P . .
N1 N 0.5000 0.28994(17) 0.0000 0.0248(4) Uani 1 2 d S T P . .
C3 C 0.5000 0.06028(19) 0.0000 0.0216(5) Uani 1 2 d S T P . .
C2 C 0.41110(17) 0.12016(16) -0.1539(3) 0.0321(4) Uani 1 1 d . . . . .
H2 H 0.3478 0.0840 -0.2625 0.038 Uiso 1 1 calc R . . . .
C1 C 0.41511(17) 0.23236(16) -0.1486(3) 0.0318(4) Uani 1 1 d . . . . .
H1 H 0.3541 0.2708 -0.2567 0.038 Uiso 1 1 calc R . . . .
N2 N 0.5000 0.89443(19) 0.5000 0.0352(5) Uani 1 2 d S T P . .
H2A H 0.5000 0.9657 0.5000 0.042 Uiso 0.25 1 calc RS T P A -1
C4 C 0.40764(19) 0.84047(19) 0.3578(3) 0.0404(5) Uani 1 1 d . . . . .
H4 H 0.3423 0.8798 0.2578 0.048 Uiso 1 1 calc R . . . .
C5 C 0.4053(2) 0.7291(2) 0.3536(4) 0.0489(6) Uani 1 1 d . . . . .
H5 H 0.3395 0.6915 0.2512 0.059 Uiso 1 1 calc R . . . .
C6 C 0.5000 0.6730(3) 0.5000 0.0507(9) Uani 1 2 d S T P . .
H6 H 0.5000 0.5960 0.5000 0.061 Uiso 1 2 calc RS T P . .
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'
Cl Cl 0.1484 0.1585 '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'
Sm Sm -0.1638 3.4418 '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
Cl1 Sm1 Cl1 180.00(2) . 5_665
Cl1 Sm1 Cl2 86.49(4) . 5_665
Cl1 Sm1 Cl2 93.51(4) 5_665 5_665
Cl1 Sm1 Cl2 93.51(3) . .
Cl1 Sm1 Cl2 86.49(4) 5_665 .
Cl2 Sm1 Cl2 180.0 . 5_665
N1 Sm1 Cl1 90.0 . .
N1 Sm1 Cl1 90.0 5_665 5_665
N1 Sm1 Cl1 90.0 . 5_665
N1 Sm1 Cl1 90.0 5_665 .
N1 Sm1 Cl2 90.0 . .
N1 Sm1 Cl2 90.0 5_665 .
N1 Sm1 Cl2 90.0 5_665 5_665
N1 Sm1 Cl2 90.0 . 5_665
N1 Sm1 N1 180.0 5_665 .
C1 N1 Sm1 121.99(11) 2_655 .
C1 N1 Sm1 121.99(11) . .
C1 N1 C1 116.0(2) . 2_655
C2 C3 C3 121.98(12) 2_655 5_655
C2 C3 C3 121.98(11) . 5_655
C2 C3 C2 116.0(2) . 2_655
C3 C2 H2 120.0 . .
C1 C2 C3 120.07(18) . .
C1 C2 H2 120.0 . .
N1 C1 C2 123.90(18) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C4 N2 H2A 119.9 . .
C4 N2 H2A 119.9 2_656 .
C4 N2 C4 120.2(3) . 2_656
N2 C4 H4 119.4 . .
N2 C4 C5 121.2(2) . .
C5 C4 H4 119.4 . .
C4 C5 H5 120.6 . .
C4 C5 C6 118.9(2) . .
C6 C5 H5 120.6 . .
C5 C6 C5 119.6(3) . 2_656
C5 C6 H6 120.2 . .
C5 C6 H6 120.2 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 Cl1 2.6616(10) .
Sm1 Cl1 2.6616(10) 5_665
Sm1 Cl2 2.6631(13) .
Sm1 Cl2 2.6631(13) 5_665
Sm1 N1 2.592(2) 5_665
Sm1 N1 2.592(2) .
N1 C1 1.341(2) .
N1 C1 1.341(2) 2_655
C3 C3 1.488(5) 5_655
C3 C2 1.395(2) .
C3 C2 1.395(2) 2_655
C2 H2 0.9500 .
C2 C1 1.385(3) .
C1 H1 0.9500 .
N2 H2A 0.8800 .
N2 C4 1.335(3) .
N2 C4 1.335(3) 2_656
C4 H4 0.9500 .
C4 C5 1.375(4) .
C5 H5 0.9500 .
C5 C6 1.376(3) .
C6 C5 1.376(3) 2_656
C6 H6 0.9500 .
