Dimensionally and Structurally Controllable Perovskite Single Crystals: Nickle(II)-Terpyridine-Complex (Ni-Tpy2) Based Perovskites
Zhang, Yongli; Zang, Meixiu; Yin, Hang; Liu, Peng; Xian, Yeming; Li, Wenzhe; CrystEngComm  (2020) –; doi:10.1039/C9CE02004G

data_7239957
_publ_section_title
;
 Dimensionally and Structurally Controllable Perovskite Single Crystals:
 Nickle(II)-Terpyridine-Complex (Ni-Tpy2) Based Perovskites
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE02004G
_journal_year                    2020
_chemical_formula_moiety         'I4 Pb, C30 H22 N6 Ni'
_chemical_formula_sum            'C30 H22 I4 N6 Ni Pb'
_chemical_formula_weight         1240.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2019-11-29 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                83.392(4)
_cell_angle_beta                 87.801(5)
_cell_angle_gamma                74.413(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1237(5)
_cell_length_b                   13.4076(7)
_cell_length_c                   14.8525(8)
_cell_measurement_reflns_used    2584
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6700
_cell_measurement_theta_min      3.6180
_cell_volume                     1738.36(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0288
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
  1 omega  -41.00   50.00   1.0000    4.8950
omega____ theta____ kappa____ phi______ frames
    -      -14.3522   77.0000  -60.0000 91

  2 omega    3.00   53.00   1.0000    4.8950
omega____ theta____ kappa____ phi______ frames
    -       12.5554  -99.0000   90.0000 50

  3 omega  -78.00    7.00   1.0000    4.8950
omega____ theta____ kappa____ phi______ frames
    -      -14.3522  -38.0000    0.0000 85

  4 omega  -82.00   16.00   1.0000    4.8950
omega____ theta____ kappa____ phi______ frames
    -      -14.3522  -77.0000 -180.0000 98

  5 omega  -81.00  -56.00   1.0000    4.8950
omega____ theta____ kappa____ phi______ frames
    -      -14.3522 -178.0000 -150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0777550000
_diffrn_orient_matrix_UB_12      -0.0086058000
_diffrn_orient_matrix_UB_13      0.0108588000
_diffrn_orient_matrix_UB_21      0.0072705000
_diffrn_orient_matrix_UB_22      0.0381627000
_diffrn_orient_matrix_UB_23      -0.0358899000
_diffrn_orient_matrix_UB_31      -0.0203928000
_diffrn_orient_matrix_UB_32      0.0390158000
_diffrn_orient_matrix_UB_33      0.0300901000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10429
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.174
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_F_000             1132
_refine_diff_density_max         2.690
_refine_diff_density_min         -2.269
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0260P)^2^+17.8530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3922
_reflns_number_total             5864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce02004g2.cif
_cod_data_source_block           lwz-1116-2-hong-2
_cod_database_code               7239957
_shelx_shelxl_version_number     2017/1
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.77
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C10(H10), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'