Switchable Nonlinear Optical and Tunable Luminescent Properties Triggered by Multiple Phase Transitions in a Perovskite-Like Compound.
Zhou, Lin; Zheng, Xuan; Shi, Ping-Ping; Zafar, Zainab; Ye, Heng-Yun; Fu, Da-Wei; Ye, Qiong; Inorganic chemistry 56 (2017) 3238–3244; doi:10.1021/acs.inorgchem.6b02508

data_4345510
_publ_section_title
;
 Switchable Nonlinear Optical and Tunable Luminescent Properties Triggered
 by Multiple Phase Transitions in a Perovskite-Like Compound.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3238
_journal_page_last               3244
_journal_paper_doi               10.1021/acs.inorgchem.6b02508
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C6 Cd N9, C9 H22 P'
_chemical_formula_sum            'C15 H22 Cd N9 P'
_chemical_formula_weight         471.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.040(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.498(8)
_cell_length_b                   16.500(3)
_cell_length_c                   15.763(9)
_cell_measurement_reflns_used    2800
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.46
_cell_volume                     2150(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7807
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.8089
_exptl_absorpt_correction_T_min  0.7927
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.392
_refine_diff_density_min         -2.069
_refine_diff_density_rms         0.484
_refine_ls_extinction_coef       0.061(2)
_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   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3049
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.14553
_refine_ls_R_factor_gt           0.13489
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1318P)^2^+300.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3423
_refine_ls_wR_factor_ref         0.3447
_reflns_number_gt                2800
_reflns_number_total             3049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02508_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4345510--4345512.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4345510