Electronic structures and elastic properties of a family of metal-free perovskites
Li, Kai; Dong, Li-Yuan; Xu, Hao-Xiang; Qin, Yan; Li, Zhi-Gang; Azeem, Muhammad; Li, Wei; Bu, Xian-He; Materials Chemistry Frontiers 3 (2019) 1678–; doi:10.1039/C9QM00133F

data_1554649
_publ_section_title
;
 Electronic structures and elastic properties of a family of metal-free
 perovskites
;
_journal_issue                   8
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1678
_journal_paper_doi               10.1039/C9QM00133F
_journal_volume                  3
_journal_year                    2019
_chemical_formula_moiety         '3(I), H2 O, C4 H12 N2, 0.5(H8 N2)'
_chemical_formula_sum            'C4 H14 I3 N3 O'
_chemical_formula_weight         500.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-18 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0640(14)
_cell_length_b                   14.089(3)
_cell_length_c                   13.684(3)
_cell_measurement_reflns_used    3551
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.9050
_cell_measurement_theta_min      6.5415
_cell_volume                     1361.9(5)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4038
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.582
_diffrn_reflns_theta_min         2.884
_exptl_absorpt_coefficient_mu    6.854
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_refine_diff_density_max         1.554
_refine_diff_density_min         -2.094
_refine_diff_density_rms         0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0559
_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^)+(0.1055P)^2^+2.6386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1288
_reflns_number_total             1313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00133f2.cif
_cod_data_source_block           21321
_cod_database_code               1554649
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H8C(0.5) H8D(0.5)
3.a Riding coordinates:
 O4(H4A,H4B), N8(H8A,H8B,H8C,H8D)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), N7(H7A,H7B), C9(H9A,H9B)
;
_shelx_res_checksum              65661
_shelx_hkl_checksum              8167
_olex2_submission_special_instructions 'No special instructions were received'