#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:07:25 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127053.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_7127053
loop_
_publ_author_name
'Gautier, Romain'
'Clérac, Rodolphe'
'Paris, Michael'
'Massuyeau, Florian'
_publ_section_title
;
 Role of specific distorted metal complexes in exciton self-trapping for
 hybrid metal halides.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10139
_journal_page_last               10142
_journal_paper_doi               10.1039/d0cc04778c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'Cd0.5 Cl2, C3 H8 N'
_chemical_formula_sum            'C3 H8 Cd0.5 Cl2 N'
_chemical_formula_weight         185.20
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-04-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-30 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.733(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2462(10)
_cell_length_b                   15.1744(9)
_cell_length_c                   5.7267(2)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1275.25(12)
_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    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11969
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.090
_diffrn_reflns_theta_min         6.425
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0622 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.8220.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0161
_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)+(0.0152P)²+0.3473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0324
_refine_ls_wR_factor_ref         0.0341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1235
_reflns_number_total             1393
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04778c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7127052--7127053.cif.'
_cod_original_formula_sum        'C3 H8 Cd0.50 Cl2 N'
_cod_database_code               7127053
_shelx_shelxl_version_number     2016/4
_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 C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2B,H2A)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.000000 0.09457(2) 0.250000 0.02659(6) Uani 1 2 d S T P . .
Cl1 Cl 0.000000 0.07748(3) -0.250000 0.02366(12) Uani 1 2 d S T P . .
Cl2 Cl 0.17741(3) 0.08773(3) 0.38394(7) 0.02919(10) Uani 1 1 d . . . . .
Cl3 Cl 0.000000 0.25817(4) 0.250000 0.03240(13) Uani 1 2 d S T P . .
C3 C 0.31017(12) 0.18150(12) -0.0500(3) 0.0308(4) Uani 1 1 d . . . . .
H3 H 0.321854 0.204605 -0.198493 0.037 Uiso 1 1 calc R . . . .
C4 C 0.36035(16) 0.09537(13) 0.0142(5) 0.0521(5) Uani 1 1 d . . . . .
H4A H 0.355766 0.075878 0.169937 0.078 Uiso 1 1 calc GR . . . .
H4B H 0.423321 0.103494 0.019670 0.078 Uiso 1 1 calc GR . . . .
H4C H 0.333894 0.051934 -0.106181 0.078 Uiso 1 1 calc GR . . . .
N1 N 0.20958(10) 0.16758(9) -0.0942(3) 0.0301(3) Uani 1 1 d . . . . .
H1A H 0.190085 0.130348 -0.217490 0.036 Uiso 1 1 calc R . . . .
H1B H 0.198816 0.143306 0.036789 0.036 Uiso 1 1 calc R . . . .
C2 C 0.15803(12) 0.25154(12) -0.1503(3) 0.0328(4) Uani 1 1 d . . . . .
H2B H 0.093676 0.239931 -0.173347 0.039 Uiso 1 1 calc R . . . .
H2A H 0.165679 0.275533 -0.300556 0.039 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'
Cd Cd -0.8075 1.2024 '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'
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
Cl1 Cd1 Cl1 169.65(2) . 1_556 ?
Cl1 Cd1 Cl1 84.823(11) 5 1_556 ?
Cl1 Cd1 Cl1 84.824(10) 5 . ?
Cl2 Cd1 Cl1 90.530(9) 2 1_556 ?
Cl2 Cd1 Cl1 89.058(9) . 1_556 ?
Cl2 Cd1 Cl1 90.531(9) . . ?
Cl2 Cd1 Cl1 89.058(9) 2 . ?
Cl2 Cd1 Cl1 87.717(10) . 5 ?
Cl2 Cd1 Cl1 87.717(10) 2 5 ?
Cl2 Cd1 Cl2 175.43(2) . 2 ?
Cl3 Cd1 Cl1 95.177(10) . 1_556 ?
Cl3 Cd1 Cl1 180.0 . 5 ?
Cl3 Cd1 Cl1 95.176(10) . . ?
Cl3 Cd1 Cl2 92.283(10) . . ?
Cl3 Cd1 Cl2 92.283(10) . 2 ?
Cd1 Cl1 Cd1 95.176(10) 5 . ?
Cd1 Cl1 Cd1 169.65(2) . 1_554 ?
Cd1 Cl1 Cd1 95.177(10) 5 1_554 ?
C4 C3 C2 111.14(16) . 7 ?
N1 C3 C4 110.30(15) . . ?
N1 C3 C2 109.02(13) . 7 ?
C2 N1 C3 111.87(13) . . ?
N1 C2 C3 111.76(14) . 7 ?
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 Cl1 2.87507(11) . ?
Cd1 Cl1 2.6108(6) 5 ?
Cd1 Cl1 2.87508(11) 1_556 ?
Cd1 Cl2 2.6057(4) . ?
Cd1 Cl2 2.6058(4) 2 ?
Cd1 Cl3 2.4824(6) . ?
Cl1 Cd1 2.6109(6) 5 ?
Cl1 Cd1 2.87508(11) 1_554 ?
C3 C4 1.509(3) . ?
C3 N1 1.500(2) . ?
C3 C2 1.510(2) 7 ?
N1 C2 1.486(2) . ?
C2 C3 1.510(2) 7 ?
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 N1 C2 C3 -57.43(18) . . . 7 ?
C4 C3 N1 C2 178.18(16) . . . . ?
C2 C3 N1 C2 55.88(19) 7 . . . ?
