Dimensional Control over Metal Halide Perovskite Crystallization Guided by Active Learning
Li, Zhi; Nega, Philip W.; Nellikkal, Mansoor Ani Najeeb; Dun, Chaochao; Zeller, Matthias; Urban, Jeffrey J.; Saidi, Wissam A.; Schrier, Joshua; Norquist, Alexander J.; Chan, Emory M.; Chemistry of Materials 34 (2022) 756–767; doi:10.1021/acs.chemmater.1c03564

data_4004062
_publ_section_title
;
 Dimensional Control over Metal Halide Perovskite Crystallization Guided
 by Active Learning
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              756
_journal_page_last               767
_journal_paper_doi               10.1021/acs.chemmater.1c03564
_journal_volume                  34
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C4 H10 I3 N1 O1 Pb1'
_chemical_formula_sum            'C4 H10 I3 N O Pb'
_chemical_formula_weight         676.04
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1767(3)
_cell_length_b                   8.7039(4)
_cell_length_c                   16.5225(7)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.1580
_cell_measurement_theta_min      2.6451
_cell_volume                     1175.89(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_unetI/netI     0.074
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24633
_diffrn_reflns_theta_full        33.206
_diffrn_reflns_theta_max         33.206
_diffrn_reflns_theta_min         2.465
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.177
_exptl_absorpt_correction_T_max  0.09
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.818
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.81
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 1733 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   -0.014(2)
_refine_ls_extinction_coef       30.8(9)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.0011081
_refine_ls_shift/su_mean         0.0000992
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 4.59P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0513
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0513
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4105
_reflns_number_total             4518
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0235
_oxford_refine_ls_scale          0.19000(8)
_oxford_reflns_number_all        4105
_cod_data_source_file            cm1c03564_si_003.cif
_cod_data_source_block           '[C4H10NO][PbI3]-yellow'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C4 H10 I3 N1 O1 Pb1'
_cod_database_code               4004062
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_hooft_y                  -0.01250(9)
_oxford_bijvoet_difference       -0.014(2)
_oxford_refined_flack_x          -0.016(4)