Influence of organic cation planarity on structural templating in hybrid metal-halides
Oswald, Iain W. H.; Ahn, Hyochul; Neilson, James Richmond; Dalton Transactions  (2019) –; doi:10.1039/C9DT03207J

data_7701280
_publ_section_title
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 Influence of organic cation planarity on structural templating in hybrid
 metal-halides
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03207J
_journal_year                    2019
_chemical_formula_sum            'C24 H24 I10 N4 O2 Pb3'
_chemical_formula_weight         2291.04
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-08-06 deposited with the CCDC.    2019-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5780(5)
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_cell_length_c                   18.0628(12)
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_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.68
_cell_volume                     2185.0(2)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Vesta (K. Momma and F. Izumi, 2011)'
_computing_publication_material  'publCIF (Westrip, 2010)'
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_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Quest ECO CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_number            12858
_diffrn_reflns_point_group_measured_fraction_full 0.991
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.477
_diffrn_reflns_theta_min         2.680
_diffrn_source                   'I\ms microfocus tube'
_exptl_absorpt_coefficient_mu    18.621
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    3.482
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.11
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_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.00081(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+3.2348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3762
_reflns_number_total             4458
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           jrn070_a2_a
_cod_database_code               7701280
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              5838
_publcif_funding_html
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