#------------------------------------------------------------------------------
#$Date: 2022-05-03 02:22:52 +0300 (Tue, 03 May 2022) $
#$Revision: 274818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710164.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_7710164
loop_
_publ_author_name
'Gautier, Romain'
'PARIS, Michael'
'Massuyeau, Florian'
_publ_section_title
;
 Templating Effect of Trans-2,5-dimethylpiperazine (TDMP) on the Structure
 Dimensionality of Hybrid Metal Halides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00614F
_journal_year                    2022
_chemical_formula_moiety         'Br2 Cd0.5, C3 H8 N'
_chemical_formula_sum            'C3 H8 Br2 Cd0.5 N'
_chemical_formula_weight         274.117
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_Int_Tables_number      62
_atom_sites_solution_primary     direct
_audit_creation_date             2022-04-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-04-26 deposited with the CCDC.	2022-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7873(5)
_cell_length_b                   14.7844(10)
_cell_length_c                   6.9901(3)
_cell_measurement_reflns_used    105
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1424.84(13)
_computing_data_collection       Supergui
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9815
_diffrn_measured_fraction_theta_max 0.9871
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.9815
_diffrn_reflns_Laue_measured_fraction_max 0.9871
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25708
_diffrn_reflns_point_group_measured_fraction_full 0.9815
_diffrn_reflns_point_group_measured_fraction_max 0.9871
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         6.42
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    12.716
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1215 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.5812.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.556
_exptl_crystal_description       block
_exptl_crystal_F_000             1009.949
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.8182
_refine_diff_density_min         -1.7105
_refine_diff_density_rms         0.3576
_refine_ls_d_res_high            0.7002
_refine_ls_d_res_low             3.1794
_refine_ls_goodness_of_fit_ref   1.0409
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0409
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          -0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0055P)²+2.9288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0516
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1476
_reflns_number_total             2219
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt00614f1.cif
_cod_data_source_block           new_CCDC4
_cod_database_code               7710164
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
3. Others
 Fixed Sof: C1(0.5) C2(0.5) N1(0.5) N2(0.5)
4.a Ternary CH refined with riding coordinates:
 C4(H4)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), N1(H1a,H1b)
4.c Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.23934(3) 0.25 0.30994(6) 0.03704(12) Uani 1.000000 2 S T P
Br1 Br 0.42229(4) 0.25 0.21844(8) 0.03538(14) Uani 1.000000 2 S T P
Br3 Br 0.18418(3) 0.09747(3) 0.15442(6) 0.03876(11) Uani 1.000000 1 . . .
Br2 Br 0.19776(5) 0.25 0.66278(9) 0.05445(19) Uani 1.000000 2 S T P
C3 C -0.0429(3) 0.1246(3) 0.8057(6) 0.0436(10) Uani 1.000000 1 . . .
C4 C -0.0072(3) 0.0801(3) 0.6239(5) 0.0293(8) Uani 1.000000 1 . . .
N1 N 0.0920(2) -0.0431(2) 0.4864(4) 0.0308(7) Uani 1.000000 1 . . .
C2 C 0.0622(3) 0.0042(3) 0.6649(5) 0.0317(8) Uani 1.000000 1 . . .
H3a H -0.0909(15) 0.1693(13) 0.7746(7) 0.0654(15) Uiso 1.000000 1 GR . .
H3b H -0.0710(18) 0.0797(4) 0.8880(18) 0.0654(15) Uiso 1.000000 1 GR . .
H3c H 0.0105(5) 0.1531(16) 0.870(2) 0.0654(15) Uiso 1.000000 1 GR . .
H4 H 0.0258(3) 0.1255(3) 0.5453(5) 0.0352(10) Uiso 1.000000 1 R . .
H2a H 0.1193(3) 0.0282(3) 0.7283(5) 0.0380(10) Uiso 1.000000 1 R . .
H2b H 0.0317(3) -0.0388(3) 0.7507(5) 0.0380(10) Uiso 1.000000 1 R . .
H1a H 0.1323(2) -0.0889(2) 0.5166(4) 0.0370(9) Uiso 1.000000 1 R . .
H1b H 0.1250(2) -0.0042(2) 0.4115(4) 0.0370(9) Uiso 1.000000 1 R . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
_geom_angle_publ_flag
Br3 Cd1 Br1 100.348(14) . . ?
Br3 Cd1 Br1 100.348(14) 7_565 . ?
Br3 Cd1 Br3 119.06(3) 7_565 . ?
Br2 Cd1 Br1 117.31(3) . . ?
Br2 Cd1 Br3 109.811(15) . 7_565 ?
Br2 Cd1 Br3 109.811(15) . . ?
H3a C3 C4 109.5 . . ?
H3b C3 C4 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C4 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
N1 C4 C3 109.6(3) 5_556 . ?
C2 C4 C3 111.8(3) . . ?
C2 C4 N1 108.8(3) . 5_556 ?
H4 C4 C3 108.9(2) . . ?
H4 C4 N1 108.87(18) . 5_556 ?
H4 C4 C2 108.9(2) . . ?
C2 N1 C4 112.7(3) . 5_556 ?
H1a N1 C4 109.06(18) . 5_556 ?
H1a N1 C2 109.06(17) . . ?
H1b N1 C4 109.06(18) . 5_556 ?
H1b N1 C2 109.06(19) . . ?
H1b N1 H1a 107.8 . . ?
N1 C2 C4 111.5(3) . . ?
H2a C2 C4 109.3(2) . . ?
H2a C2 N1 109.32(18) . . ?
H2b C2 C4 109.3(2) . . ?
H2b C2 N1 109.32(19) . . ?
H2b C2 H2a 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Br1 2.6023(7) . ?
Cd1 Br3 2.6164(5) . ?
Cd1 Br3 2.6164(5) 7_565 ?
Cd1 Br2 2.5321(8) . ?
C3 C4 1.514(5) . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C4 N1 1.504(4) 5_556 ?
C4 C2 1.502(5) . ?
C4 H4 0.9800 . ?
N1 C2 1.488(4) . ?
N1 H1a 0.9000 . ?
N1 H1b 0.9000 . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 N1 C2 -178.3(3) . . 5_556 5_556 ?
C3 C4 C2 N1 176.3(3) . . . . ?
C4 N1 C2 C4 -57.3(3) 5_556 . . . ?
C4 C2 N1 C4 -57.3(3) . . . 5_556 ?
