#------------------------------------------------------------------------------
#$Date: 2019-07-26 03:03:56 +0300 (Fri, 26 Jul 2019) $
#$Revision: 217258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/39/7123912.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_7123912
loop_
_publ_author_name
'Guo, Yuanyuan'
'McNulty, Jason A.'
'Mica, Natalie'
'Samuel, Ifor D. W.'
'Slawin, Alexandra'
'Buehl, Michael'
'Lightfoot, Philip'
_publ_section_title
;
 Structure-directing effects in (110)-layered hybrid perovskites
 containing two distinct organic moieties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04964A
_journal_year                    2019
_chemical_formula_moiety         'Br4 Pb, C2 H4 N3, C H6 N3'
_chemical_formula_sum            'C3 H10 Br4 N6 Pb'
_chemical_formula_weight         657.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-21 deposited with the CCDC.    2019-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.470(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.003(2)
_cell_length_b                   26.969(9)
_cell_length_c                   8.613(3)
_cell_measurement_reflns_used    3386
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.5
_cell_volume                     1385.5(8)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16723
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.497
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    23.690
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.040
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2180
_reflns_number_total             2411
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc04964a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7123912
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_refinement_flags_adp
Pb1 Pb 0.41556(4) 0.33256(2) 0.88284(3) 0.01553(12) Uani 1 1 d . .
Br1 Br -0.07474(10) 0.32357(3) 0.87224(8) 0.02194(19) Uani 1 1 d . .
Br2 Br 0.40827(10) 0.42004(3) 1.07013(8) 0.02275(18) Uani 1 1 d . .
Br3 Br 0.42223(10) 0.25887(3) 1.15165(8) 0.02317(18) Uani 1 1 d . .
Br4 Br 0.39470(11) 0.40404(3) 0.61714(8) 0.02371(19) Uani 1 1 d . .
N1 N 1.0814(9) 0.5498(2) 0.1652(7) 0.0280(15) Uani 1 1 d . .
H1 H 0.982670 0.557968 0.089325 0.034 Uiso 1 1 calc R U
H2 H 1.200945 0.567276 0.185271 0.034 Uiso 1 1 calc R U
N2 N 1.2036(10) 0.4991(3) 0.3667(7) 0.0302(15) Uani 1 1 d . .
H3 H 1.321972 0.517003 0.385825 0.036 Uiso 1 1 calc R U
H4 H 1.184949 0.473479 0.423358 0.036 Uiso 1 1 calc R U
N3 N 0.8666(10) 0.4841(2) 0.2186(7) 0.0273(14) Uani 1 1 d . .
H5 H 0.767993 0.492357 0.142730 0.033 Uiso 1 1 calc R U
H6 H 0.845498 0.458422 0.274269 0.033 Uiso 1 1 calc R U
N4 N 1.0129(10) 0.3048(2) 0.3511(7) 0.0271(15) Uani 1 1 d . .
H7 H 1.091757 0.279578 0.329868 0.033 Uiso 1 1 calc R U
N5 N 0.7811(10) 0.3509(3) 0.4419(8) 0.0286(15) Uani 1 1 d . .
H8 H 0.674969 0.360972 0.493407 0.034 Uiso 1 1 calc R U
N6 N 0.8916(9) 0.3805(2) 0.3504(7) 0.0253(14) Uani 1 1 d . .
C1 C 1.0499(11) 0.5109(3) 0.2496(8) 0.0255(17) Uani 1 1 d . .
C2 C 0.8544(13) 0.3048(3) 0.4433(10) 0.0296(18) Uani 1 1 d . .
H9 H 0.804109 0.278132 0.498131 0.035 Uiso 1 1 calc R U
C3 C 1.0315(12) 0.3507(3) 0.2956(9) 0.0280(17) Uani 1 1 d . .
H10 H 1.132217 0.360013 0.226396 0.034 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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'
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
Br2 Pb1 Br1 90.38(2) . .
Br2 Pb1 Br4 84.12(3) . .
Br1 Pb1 Br4 94.24(2) . .
Br2 Pb1 Br3 96.26(3) . .
Br1 Pb1 Br3 84.11(2) . .
Br4 Pb1 Br3 178.308(19) . .
Br2 Pb1 Br1 99.20(2) . 1_655
Br1 Pb1 Br1 170.14(3) . 1_655
Br4 Pb1 Br1 89.09(2) . 1_655
Br3 Pb1 Br1 92.47(2) . 1_655
Br2 Pb1 Br3 175.45(2) . 4_565
Br1 Pb1 Br3 89.99(2) . 4_565
Br4 Pb1 Br3 91.33(3) . 4_565
Br3 Pb1 Br3 88.28(3) . 4_565
Br1 Pb1 Br3 80.645(19) 1_655 4_565
Pb1 Br1 Pb1 170.14(3) . 1_455
Pb1 Br3 Pb1 169.58(3) . 4_566
C2 N4 C3 108.2(6) . .
C2 N5 N6 112.2(6) . .
C3 N6 N5 103.3(6) . .
N1 C1 N3 119.9(7) . .
N1 C1 N2 119.0(7) . .
N3 C1 N2 121.1(7) . .
N4 C2 N5 105.1(7) . .
N6 C3 N4 111.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 Br2 2.8613(10) .
Pb1 Br1 2.9444(11) .
Pb1 Br4 2.9841(11) .
Pb1 Br3 3.0480(10) .
Pb1 Br1 3.0809(12) 1_655
Pb1 Br3 3.1723(11) 4_565
N1 C1 1.303(9) .
N2 C1 1.326(9) .
N3 C1 1.318(9) .
N4 C2 1.306(11) .
N4 C3 1.337(10) .
N5 C2 1.318(10) .
N5 N6 1.347(8) .
N6 C3 1.289(10) .
