Low-dimensional hybrid perovskites as high performance anodes for alkali-ion batteries
Tathavadekar, Mukta; Krishnamurthy, Shrreya; Banerjee, Aparna; Nagane, Satyawan; Gawli, Yogesh; Suryawanshi, Anil; Bhat, Suresh; Puthusseri, Dhanya; Mohite, Aditya D.; Ogale, Satishchandra; Journal of Materials Chemistry A 5 (2017) 18634–; doi:10.1039/C7TA04529H

data_7236599
_publ_section_title
;
 Low-dimensional hybrid perovskites as high performance anodes for
 alkali-ion batteries
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              18634
_journal_paper_doi               10.1039/C7TA04529H
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         C6H9I3NOPb
_chemical_formula_sum            'C6 H9 I3 N O Pb'
_chemical_formula_weight         699.03
_chemical_name_systematic        Bz-Pb-I
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-24 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.879(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.481(3)
_cell_length_b                   13.193(9)
_cell_length_c                   22.544(15)
_cell_measurement_reflns_used    8369
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.38
_cell_volume                     1332.7(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17207
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         4.111
_exptl_absorpt_coefficient_mu    19.573
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS;Universitat Gottingen,1997'
_exptl_crystal_colour            'yellow coloured'
_exptl_crystal_density_diffrn    3.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.536
_refine_diff_density_min         -4.152
_refine_diff_density_rms         0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.387
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.367
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+205.0542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2277
_reflns_number_total             2353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta04529h2.cif
_cod_data_source_block           Bz-Pb-I
_cod_original_cell_volume        1332.8(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236599
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              84617