Three-dimensional organic–inorganic hybrid sodium halide perovskite: C~4~H~12~N~2~·NaI~3~ and a hydrogen-bonded supramolecular three-dimensional network in 3C~4~H~12~N~2~·NaI~4~·3I·H~2~O
Chen, Xiao-Gang; Gao, Ji-Xing; Hua, Xiu-Ni; Liao, Wei-Qiang; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618006885

data_2021132
_publ_section_title
;
 Three-dimensional organic--inorganic hybrid sodium halide perovskite:
 C~4~H~12~N~2~&#x00B7;NaI~3~ and a hydrogen-bonded supramolecular
 three-dimensional network in
 3C~4~H~12~N~2~&#x00B7;NaI~4~&#x00B7;3I&#x00B7;H~2~O
;
_journal_coeditor_code           QP3008
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618006885
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C4 H12 N2)3 [Na I4] I3, H2 O'
_chemical_formula_moiety         '3(C4 H12 N2 2+), I4 Na 3-, 3(I -), H2 O'
_chemical_formula_sum            'C12 H38 I7 N6 Na O'
_chemical_formula_weight         1193.77
_chemical_name_systematic
;
<i>catena</i>-Poly[tris(piperazinediium) [\m-iodido-triiodidosodium] triiodide
monohydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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
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_cell_angle_alpha                90
_cell_angle_beta                 111.89(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.186(2)
_cell_length_b                   22.828(5)
_cell_length_c                   12.214(2)
_cell_measurement_reflns_used    7234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      3.001
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_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20677
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.112
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.920
_exptl_absorpt_correction_T_max  0.251
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2008)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.515
_exptl_crystal_description       bar
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.049
_refine_ls_extinction_coef       0.0060(7)
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         7234
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+33.3838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                4432
_reflns_number_total             7234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qp3008sup1.cif
_cod_data_source_block           C
_cod_database_code               2021132
_cod_database_fobs_code          2021132
_shelx_estimated_absorpt_t_min   0.330
_shelx_estimated_absorpt_t_max   0.624
_shelx_hkl_checksum              12563
_shelx_res_checksum              59125