#------------------------------------------------------------------------------
#$Date: 2017-04-04 16:01:10 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/55/4345511.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4345511
loop_
_publ_author_name
'Zhou, Lin'
'Zheng, Xuan'
'Shi, Ping-Ping'
'Zafar, Zainab'
'Ye, Heng-Yun'
'Fu, Da-Wei'
'Ye, Qiong'
_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_sum            'C60 Cd4 N36 P4'
_chemical_formula_weight         1798.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.25(4)
_cell_length_b                   17.57(4)
_cell_length_c                   16.79(3)
_cell_measurement_reflns_used    1199
_cell_measurement_temperature    397(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.65
_cell_volume                     5089(19)
_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      397(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12167
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.8353
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.814
_refine_diff_density_min         -1.905
_refine_diff_density_rms         0.402
_refine_ls_extinction_coef       0.039(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.2940
_refine_ls_R_factor_gt           0.2197
_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/[σ²(Fo²)+(0.5000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4330
_refine_ls_wR_factor_ref         0.4725
_reflns_number_gt                1199
_reflns_number_total             2310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02508_si_004.cif
_cod_data_source_block           c
_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_cell_volume        5091(18)
_cod_database_code               4345511
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N5 N 0.4764(4) 0.2953(5) 0.5000 0.288(5) Uani 1 2 d SDU
C3 C 0.4007(3) 0.3056(8) 0.5000 0.239(6) Uani 1 2 d SDU
N4 N 0.3374(3) 0.2872(6) 0.5000 0.1620(8) Uani 1 2 d SDU
N7 N 0.1932(5) 0.2951(5) 0.3658(3) 0.1620(8) Uani 1 1 d DU
Cd1 Cd 0.20374(9) 0.28802(10) 0.5000 0.1620(8) Uani 1 2 d SDU
N1 N 0.2006(6) 0.1573(3) 0.5000 0.1620(8) Uani 1 2 d SDU
C1 C 0.2010(10) 0.0942(3) 0.5000 0.193(6) Uani 1 2 d SDU
N2 N 0.1992(5) 0.0199(4) 0.5000 0.216(5) Uani 1 2 d SDU
N3 N 0.2990(6) -0.0772(4) 0.5000 0.222(7) Uani 1 2 d SDU
C2 C 0.2616(6) -0.0235(4) 0.5000 0.228(6) Uani 1 2 d SDU
P1 P 0.5000 1.0000 0.7500 0.271(6) Uani 1 4 d SDU
P2 P 0.0000 1.0000 0.7500 0.291(6) Uani 1 4 d SDU
C5 C 0.2087(5) 0.2784(7) 0.2997(4) 0.241(8) Uiso 1 1 d DU
N8 N 0.2500 0.2500 0.2500 0.322(13) Uiso 1 2 d SDU
C4 C 0.5096(4) 0.2268(6) 0.5000 0.314(6) Uani 1 2 d SDU
N6 N 0.5681(4) 0.1929(7) 0.5000 0.326(8) Uani 1 2 d SDU
C8 C 0.7062(5) 0.9609(13) 0.6983(17) 0.445(11) Uani 0.25 1 d PDU
C6 C 0.5625(4) 0.9359(8) 0.6965(9) 0.440(6) Uani 1 1 d DU
C7 C 0.6393(5) 0.9189(9) 0.7389(11) 0.436(7) Uani 1 1 d DU
C9 C 0.0404(10) 0.9094(5) 0.7783(7) 0.555(6) Uani 1 1 d DU
C10 C -0.0013(12) 0.8707(5) 0.8478(8) 0.555(6) Uani 1 1 d DU
C11 C 0.028(2) 0.7894(6) 0.8595(13) 0.517(12) Uani 0.25 1 d PDU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 N5 C4 123.3(10) . .
N4 C3 N5 155.7(15) . .
C3 N4 Cd1 163.2(11) . .
C5 N7 Cd1 154.8(8) . .
N7 Cd1 N7 168.8(4) . 10_556
N7 Cd1 N1 93.0(2) . .
N7 Cd1 N1 93.0(2) 10_556 .
N7 Cd1 N4 94.6(2) . .
N7 Cd1 N4 94.6(2) 10_556 .
N1 Cd1 N4 91.0(4) . .
N7 Cd1 N6 85.0(2) . 11_565
N7 Cd1 N6 85.0(2) 10_556 11_565
N1 Cd1 N6 96.8(4) . 11_565
N4 Cd1 N6 172.2(4) . 11_565
N7 Cd1 N3 86.8(2) . 3_556
N7 Cd1 N3 86.8(2) 10_556 3_556
N1 Cd1 N3 177.5(4) . 3_556
N4 Cd1 N3 91.5(4) . 3_556
N6 Cd1 N3 80.7(4) 11_565 3_556
C1 N1 Cd1 178.3(12) . .
N1 C1 N2 178.3(17) . .
C1 N2 C2 124.0(11) . .
C2 N3 Cd1 144.6(9) . 3_546
N3 C2 N2 159.6(11) . .
C6 P1 C6 102.5(9) 8_466 2_675
C6 P1 C6 106.4(7) 8_466 .
C6 P1 C6 120.1(10) 2_675 .
C6 P1 C6 120.1(10) 8_466 7_546
C6 P1 C6 106.4(7) 2_675 7_546
C6 P1 C6 102.5(9) . 7_546
C9 P2 C9 55.8(10) 8_466 2_575
C9 P2 C9 134.5(10) 8_466 .
C9 P2 C9 149.4(8) 2_575 .
C9 P2 C9 149.4(8) 8_466 7_446
C9 P2 C9 134.5(10) 2_575 7_446
C9 P2 C9 55.8(10) . 7_446
N7 C5 N8 152.8(9) . .
C5 N8 C5 180.0(4) . 13
N6 C4 N5 146.0(10) . .
C4 N6 Cd1 141.4(10) . 11_665
C7 C6 P1 114.1(10) . .
C8 C7 C6 110.6(12) . .
C10 C9 C9 92.4(13) . 7_446
C10 C9 P2 114.3(9) . .
C9 C9 P2 62.1(5) 7_446 .
C9 C10 C11 110.9(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N5 C3 1.319(9) .
N5 C4 1.334(11) .
C3 N4 1.138(9) .
N4 Cd1 2.306(7) .
N7 C5 1.179(8) .
N7 Cd1 2.265(7) .
Cd1 N7 2.265(7) 10_556
Cd1 N1 2.298(7) .
Cd1 N6 2.363(9) 11_565
Cd1 N3 2.368(9) 3_556
N1 C1 1.108(8) .
C1 N2 1.307(8) .
N2 C2 1.319(11) .
N3 C2 1.143(10) .
N3 Cd1 2.368(9) 3_546
P1 C6 1.799(12) 8_466
P1 C6 1.799(12) 2_675
P1 C6 1.799(12) .
P1 C6 1.799(12) 7_546
P2 C9 1.802(10) 8_466
P2 C9 1.802(10) 2_575
P2 C9 1.802(10) .
P2 C9 1.802(10) 7_446
C5 N8 1.205(6) .
N8 C5 1.205(6) 13
C4 N6 1.172(10) .
N6 Cd1 2.363(9) 11_665
C8 C7 1.531(16) .
C6 C7 1.533(13) .
C9 C10 1.530(15) .
C9 C9 1.69(3) 7_446
C10 C11 1.530(15) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4 N5 C3 N4 0.0 . .
N5 C3 N4 Cd1 180.0 . .
C5 N7 Cd1 N7 -169.4(16) . 10_556
C5 N7 Cd1 N1 -47(2) . .
C5 N7 Cd1 N4 45(2) . .
C5 N7 Cd1 N6 -143(2) . 11_565
C5 N7 Cd1 N3 136(2) . 3_556
C3 N4 Cd1 N7 86.9(2) . .
C3 N4 Cd1 N7 -86.9(2) . 10_556
C3 N4 Cd1 N1 180.0 . .
C3 N4 Cd1 N6 0.0 . 11_565
C3 N4 Cd1 N3 0.0 . 3_556
N7 Cd1 N1 C1 94.7(2) . .
N7 Cd1 N1 C1 -94.7(2) 10_556 .
N4 Cd1 N1 C1 0.0 . .
N6 Cd1 N1 C1 180.0 11_565 .
N3 Cd1 N1 C1 180.0 3_556 .
Cd1 N1 C1 N2 180.0 . .
N1 C1 N2 C2 180.0 . .
Cd1 N3 C2 N2 0.0 3_546 .
C1 N2 C2 N3 180.0 . .
Cd1 N7 C5 N8 -17(4) . .
N7 C5 N8 C5 78(100) . 13
C3 N5 C4 N6 180.0 . .
N5 C4 N6 Cd1 0.0 . 11_665
C6 P1 C6 C7 32.0(8) 8_466 .
C6 P1 C6 C7 147.6(11) 2_675 .
C6 P1 C6 C7 -94.9(11) 7_546 .
P1 C6 C7 C8 -105.5(16) . .
C9 P2 C9 C10 138.5(12) 8_466 .
C9 P2 C9 C10 41.9(10) 2_575 .
C9 P2 C9 C10 -79.1(13) 7_446 .
C9 P2 C9 C9 -142.3(9) 8_466 7_446
C9 P2 C9 C9 121.1(9) 2_575 7_446
C9 C9 C10 C11 110.9(15) 7_446 .
P2 C9 C10 C11 171.2(14) . .
