#------------------------------------------------------------------------------
#$Date: 2019-11-24 17:14:38 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/79/7237939.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_7237939
loop_
_publ_author_name
'García-Fernández, Alberto'
'Juarez-Perez, Emilio Jose'
'Bermúdez-García, Juan Manuel'
'Llamas-Saiz, Antonio Luis'
'Artiaga, Ramón'
'López-Beceiro, Jorge Jose'
'Señarís-Rodríguez, María Antonia'
'Sánchez-Andújar, Manuel'
'Castro-García, Socorro'
_publ_section_title
;
 Hybrid lead halide [(CH3)2NH2]PbX3 (X = Cl− and Br−)
 hexagonal perovskites with multiple functional properties
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10008
_journal_paper_doi               10.1039/C9TC03543E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'Cl3 Pb'
_chemical_formula_sum            'Cl3 Pb'
_chemical_formula_weight         313.54
_chemical_name_common            'DMAPbCl3D - T320K'
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-07-13 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   8.3732(3)
_cell_length_b                   8.3732(3)
_cell_length_c                   13.9808(9)
_cell_measurement_reflns_used    2830
_cell_measurement_temperature    320.(2)
_cell_measurement_theta_max      20.8441
_cell_measurement_theta_min      2.8090
_cell_volume                     848.88(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      320.(2)
_diffrn_detector_area_resol_mean 16.6666
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker AXS X8 APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            806
_diffrn_reflns_theta_full        23.85
_diffrn_reflns_theta_max         23.85
_diffrn_reflns_theta_min         2.81
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'SIEMENS KFN MO 2K-90'
_exptl_absorpt_coefficient_mu    20.702
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0517
_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)+(0.0877P)²+5.0882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                655
_reflns_number_total             806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9tc03543e2.cif
_cod_data_source_block           8_T320K_17CGC005
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        848.88(8)
_cod_database_code               7237939
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
Pb Pb01 0.333333 0.666667 0.38858(11) 0.0756(8) Uani d T P S 1
Cl Cl02 0.1893(7) 0.8107(7) 0.25 0.150(5) Uani d T P S 1
Cl Cl03 0.5 1.0 0.5 0.208(8) Uani d T P S 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Cl02 Pb01 Cl02 2_665 3_565 78.8(2)
Cl02 Pb01 Cl02 2_665 . 78.8(2)
Cl02 Pb01 Cl02 3_565 . 78.8(2)
Cl02 Pb01 Cl03 2_665 . 169.96(15)
Cl02 Pb01 Cl03 3_565 . 93.45(10)
Cl02 Pb01 Cl03 . . 93.45(10)
Cl02 Pb01 Cl03 2_665 2_665 93.45(10)
Cl02 Pb01 Cl03 3_565 2_665 169.96(15)
Cl02 Pb01 Cl03 . 2_665 93.45(10)
Cl03 Pb01 Cl03 . 2_665 93.43(4)
Cl02 Pb01 Cl03 2_665 3_565 93.45(9)
Cl02 Pb01 Cl03 3_565 3_565 93.45(9)
Cl02 Pb01 Cl03 . 3_565 169.96(15)
Cl03 Pb01 Cl03 . 3_565 93.43(4)
Cl03 Pb01 Cl03 2_665 3_565 93.43(4)
Pb01 Cl02 Pb01 16_556 . 85.7(3)
Pb01 Cl03 Pb01 . 13_676 180.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pb01 Cl02 2_665 2.849(8)
Pb01 Cl02 3_565 2.849(7)
Pb01 Cl02 . 2.849(7)
Pb01 Cl03 . 2.8756(9)
Pb01 Cl03 2_665 2.8756(9)
Pb01 Cl03 3_565 2.8756(9)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Cl02 Pb01 Cl02 Pb01 2_665 16_556 -40.33(8)
Cl02 Pb01 Cl02 Pb01 3_565 16_556 40.33(7)
Cl03 Pb01 Cl02 Pb01 . 16_556 133.175(19)
Cl03 Pb01 Cl02 Pb01 2_665 16_556 -133.175(19)
Cl03 Pb01 Cl02 Pb01 3_565 16_556 0.000(2)
