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_7239959
_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         'C30 H22 I6 N6 Pb3'
_chemical_formula_sum            'C30 H22 I6 N6 Pb3'
_chemical_formula_weight         1849.50
_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
_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                90
_cell_angle_beta                 90.798(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   10.1531(3)
_cell_length_b                   19.0353(6)
_cell_length_c                   30.5736(11)
_cell_measurement_reflns_used    8885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0370
_cell_measurement_theta_min      3.3320
_cell_volume                     5908.3(3)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
  1 omega  -51.00   27.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       12.4772  -57.0000  150.0000 78

  2 omega   -4.00   21.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       12.4772  -99.0000   90.0000 25

  3 omega  -90.00  -33.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3522  159.0000 -157.6966 57

  4 omega  -80.00  -35.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3522 -178.0000    0.0000 45

  5 omega   -9.00   16.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3522  -77.0000  120.0000 25

  6 omega  -29.00   -3.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3522   57.0000  -60.0000 26

  7 omega   -8.00   22.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3522   57.0000    0.0000 30

  8 omega  -82.00  -57.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3522  -77.0000  120.0000 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      0.0694008000
_diffrn_orient_matrix_UB_12      -0.0010528000
_diffrn_orient_matrix_UB_13      -0.0022982000
_diffrn_orient_matrix_UB_21      0.0006558000
_diffrn_orient_matrix_UB_22      0.0367715000
_diffrn_orient_matrix_UB_23      -0.0037798000
_diffrn_orient_matrix_UB_31      0.0080993000
_diffrn_orient_matrix_UB_32      0.0059981000
_diffrn_orient_matrix_UB_33      0.0227675000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30544
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.929
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    17.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40026
_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    3.119
_exptl_crystal_F_000             4848
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         10181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+10.1550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7811
_reflns_number_total             10181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce02004g2.cif
_cod_data_source_block           fanjiandong-34-zongse
_cod_database_code               7239959
_shelx_shelxl_version_number     2017/1
_reflns_odcompleteness_completeness 99.66
_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:
 C00L(H00L), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00Y(H00Y),
 C00Z(H00Z), C13(H13), C17(H17), C18(H18), C19(H19), C0AA(H0AA), C14(H14),
 C16(H16), C1AA(H1AA), C2AA(H2AA), C3AA(H3AA), C20(H20), C5AA(H5AA), C6AA(H6AA),
  C3BA(H3BA), C1BA(H1BA), C0BA(H0BA), C2BA(H2BA), C9AA(H9AA), C8BA(H8BA),
 C4BA(H4BA), C5BA(H5BA), C9BA(H9BA), C7BA(H7BA), C6BA(H6BA), C1CA(H1CA),
 C0CA(H0CA)
;
_olex2_submission_special_instructions 'No special instructions were received'