Jahn-Teller Effect on Framework Flexibility of Hybrid Organic-Inorganic Perovskites.
Gui, Di; Ji, Lijun; Muhammad, Azeem; Li, Wei; Cai, Weizhao; Li, Yanchun; Li, Xiaodong; Wu, Xiang; Lu, Peixiang; The journal of physical chemistry letters  (2018) 751–755; doi:10.1021/acs.jpclett.7b03229

data_8000277
_publ_section_title
;
 Jahn-Teller Effect on Framework Flexibility of Hybrid Organic-Inorganic
 Perovskites.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              751
_journal_page_last               755
_journal_paper_doi               10.1021/acs.jpclett.7b03229
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C3 H3 Cu O6, C H6 N3'
_chemical_formula_sum            'C4 H9 Cu N3 O6'
_chemical_formula_weight         258.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-08-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5370)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5009(3)
_cell_length_b                   9.0436(4)
_cell_length_c                   11.3352(4)
_cell_measurement_reflns_used    14184
_cell_measurement_temperature    180.02(2)
_cell_measurement_theta_max      30.3370
_cell_measurement_theta_min      3.7430
_cell_volume                     871.44(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180.02(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23142
_diffrn_reflns_theta_full        30.28
_diffrn_reflns_theta_max         30.27
_diffrn_reflns_theta_min         3.75
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82600
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.181
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.587(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2450
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0326P)^2^+0.7190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                2410
_reflns_number_total             2450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Cu-180K.cif
_cod_data_source_block           Cu_180_00-multiscan
_cod_database_code               8000277
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_olex2_submission_special_instructions 'No special instructions were received'