Doping Mn2+ in Single-Crystalline Layered Perovskite Microcrystals
Dutta, Sumit Kumar; Dutta, Anirban; Das Adhikari, Samrat; Pradhan, Narayan; ACS Energy Letters 4 (2018) 343–; doi:10.1021/acsenergylett.8b02349

data_4516203
_publ_section_title
;
 Doping Mn2+ in Single-Crystalline Layered Perovskite Microcrystals
;
_journal_issue                   1
_journal_name_full               'ACS Energy Letters'
_journal_page_first              343
_journal_paper_doi               10.1021/acsenergylett.8b02349
_journal_volume                  4
_journal_year                    2018
_chemical_formula_moiety         'I2 Pb0.5, C4 H12 N'
_chemical_formula_sum            'C4 H12 I2 N Pb0.5'
_chemical_formula_weight         431.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.477(4)
_cell_length_b                   9.052(4)
_cell_length_c                   26.186(11)
_cell_measurement_reflns_used    6645
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.85
_cell_volume                     2009.4(15)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      109.05
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1811
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10524
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.009
_diffrn_reflns_theta_min         2.863
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.525
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1512 before and 0.0849 after correction.
The Ratio of minimum to maximum transmission is 0.4897.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.853
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_refine_diff_density_max         3.003
_refine_diff_density_min         -2.724
_refine_diff_density_rms         0.545
_refine_ls_extinction_coef       0.0004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0789
_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/[\s^2^(Fo^2^)+(0.1075P)^2^+64.6701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1473
_reflns_number_total             1801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nz8b02349_si_007.cif
_cod_data_source_block           mo_sumitmatsc240918_0m
_cod_original_formula_sum        'C4 H12 I2 N Pb0.50'
_cod_database_code               4516203
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I03) = Uanis(I02)
Uanis(C007) = Uanis(C1)
3.a Secondary CH2 refined with riding coordinates:
 C005(H00D,H00E), C006(H00F,H00G), C1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 N004(H00A,H00B,H00C), C007(H00H,H00I,H00J)
;
_shelx_res_checksum              61997
_shelx_hkl_checksum              18219
_olex2_submission_special_instructions 'No special instructions were received'