Realization of “warm” white light via halide substitution in polar two-dimensional hybrid perovskites (2meptH2)PbClxBr4−x
Wang, Sasa; Yao, Yunpeng; Wu, Zhenyue; Peng, Yu; Li, Lina; Luo, Junhua; Journal of Materials Chemistry C 6 (2018) 12267–; doi:10.1039/C8TC03167C

data_7237455
_publ_section_title
;
 Realization of &#x201C;warm&#x201D; white light via halide substitution
 in polar two-dimensional hybrid perovskites (2meptH2)PbClxBr4&#x2212;x
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12267
_journal_paper_doi               10.1039/C8TC03167C
_journal_volume                  6
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Br3.8 Cl0.2 Pb, C6 H18 N2'
_chemical_formula_sum            'C6 H18 Br3.8 Cl0.2 N2 Pb'
_chemical_formula_weight         636.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-08-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-13 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.966(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3895(10)
_cell_length_b                   7.8879(3)
_cell_length_c                   8.2067(3)
_cell_measurement_reflns_used    7305
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.72
_cell_volume                     1559.53(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10879
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.559
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         2.423
_refine_diff_density_min         -3.466
_refine_diff_density_rms         0.357
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         3218
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+4.8674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                2914
_reflns_number_total             3218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc03167c3.cif
_cod_data_source_block           c:\users\dell\desktop\w67\autost~1\w67
_cod_original_formula_sum        'C6 H18 Br3.80 Cl0.20 N2 Pb'
_cod_database_code               7237455
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H,H) groups
2. Shared sites
{Cl1, Br1}
3. Restrained distances
 C1-C2 = C2-C3 = C3-C4 = C4-C5 = C2-C6
 1.47 with sigma of 0.01
 C1-N1 = C5-N2
 1.5 with sigma of 0.01
 C3-C6
 2.4 with sigma of 0.01
 C6-N1
 3 with sigma of 0.01
 C2-N1
 2.55 with sigma of 0.01
4. Rigid bond restraints
 C1, C3, C2, C6, C4, C5, N1, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C1 \\sim C3 \\sim C2 \\sim C6 \\sim C4 \\sim C5 \\sim N1 \\sim N2: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl1) = Uanis(Br1)
6. Others
 Fixed Sof: Br1(0.8) Cl1(0.2)
7.a Ternary CH refined with riding coordinates:
 C2(H2)
7.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C1(H1D,H1E), C3(H3A,H3B), C4(H4A,H4B)
7.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'