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_1554648
_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(Br), H2 O, C4 H12 N2, 0.5(H8 N2)'
_chemical_formula_sum            'C4 H14 Br3 N3 O'
_chemical_formula_weight         359.91
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.70475(16)
_cell_length_b                   13.3306(3)
_cell_length_c                   13.1204(3)
_cell_measurement_reflns_used    3071
_cell_measurement_temperature    167(40)
_cell_measurement_theta_max      73.9350
_cell_measurement_theta_min      6.5610
_cell_volume                     1172.68(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      167(40)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     22.00  71.00   0.50    0.50    --    0.00  57.00-120.00   98
  2  \w     22.00  48.00   0.50    0.50    --    0.00  38.00 120.00   52
  3  \w     -4.00  21.00   0.50    0.50    --    0.00  38.00 120.00   50
  4  \w     -5.00  20.00   0.50    0.50    --    0.00 -57.00 -30.00   50
  5  \w    120.00 162.00   0.50    0.50    --   95.80  45.00  90.00   84
  6  \w     71.00  97.00   0.50    0.50    --   95.80  45.00  90.00   52
  7  \w     41.00  67.00   0.50    0.50    --   95.80 -61.00   0.00   52
  8  \w      7.00 126.00   0.50    0.50    --   95.80 -45.00  90.00  238
  9  \w     90.00 116.00   0.50    0.50    --   95.80 -61.00   0.00   52
 10  \w      8.00 111.00   0.50    0.50    --   95.80 -61.00-150.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0385579000
_diffrn_orient_matrix_UB_12      0.1002863000
_diffrn_orient_matrix_UB_13      0.0547804000
_diffrn_orient_matrix_UB_21      -0.1314938000
_diffrn_orient_matrix_UB_22      0.0544523000
_diffrn_orient_matrix_UB_23      -0.0787274000
_diffrn_orient_matrix_UB_31      -0.1846034000
_diffrn_orient_matrix_UB_32      -0.0179371000
_diffrn_orient_matrix_UB_33      0.0677033000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3726
_diffrn_reflns_theta_full        74.34
_diffrn_reflns_theta_max         74.34
_diffrn_reflns_theta_min         6.60
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    12.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00387(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+1.6932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                1196
_reflns_number_total             1223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9qm00133f2.cif
_cod_data_source_block           pip-nh4-br
_cod_database_code               1554648
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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: H8D(0.5) H8C(0.5) H8A(0.5) H8B(0.5)
3.a Riding coordinates:
 O4(H4A,H4B), N8(H8D,H8C,H8A,H8B)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), N7(H7A,H7B), C9(H9A,H9B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.839
_oxdiff_exptl_absorpt_empirical_full_min 0.645