#------------------------------------------------------------------------------
#$Date: 2017-04-04 16:01:10 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/55/4345512.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_4345512
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           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_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                   17.056(4)
_cell_length_b                   16.624(4)
_cell_length_c                   17.063(4)
_cell_measurement_reflns_used    1030
_cell_measurement_temperature    427(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.09
_cell_volume                     4838(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      427(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1037
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12973
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.8278
_exptl_absorpt_correction_T_min  0.8129
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_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         2.958
_refine_diff_density_min         -2.217
_refine_diff_density_rms         0.604
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2205
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_gt           0.2371
_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          0.4338
_refine_ls_wR_factor_ref         0.4636
_reflns_number_gt                1030
_reflns_number_total             2205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02508_si_005.cif
_cod_data_source_block           d
_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        4838(18)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               4345512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
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
C9 C 0.3274(3) -0.0659(4) 0.2913(4) 0.540(3) Uani 1 1 d DU
N9 N 0.0000 0.5000 0.5000 0.164(3) Uani 1 4 d SDU
N5 N 0.2500 0.2500 0.5000 0.170(3) Uani 1 2 d SDU
N2 N 0.0000 0.3277(7) 0.2838(4) 0.582(4) Uiso 1 2 d SDU
Cd1 Cd 0.0000 0.25298(13) 0.55016(16) 0.1577(9) Uani 1 2 d SDU
N6 N 0.0000 0.1354(3) 0.4742(7) 0.1577(9) Uani 1 2 d SDU
P1 P 0.2500 -0.0023(6) 0.2500 0.540(3) Uani 1 2 d SDU
C3 C 0.1978(4) 0.2469(12) 0.5561(8) 0.166(2) Uani 1 1 d DU
C1 C 0.0000 0.3131(15) 0.3592(3) 0.582(4) Uiso 1 2 d SDU
C4 C 0.0000 0.0662(3) 0.4717(6) 0.161(2) Uani 1 2 d SDU
N7 N 0.0000 0.0000 0.5000 0.162(3) Uani 1 4 d SDU
N1 N 0.0000 0.3209(6) 0.4254(3) 0.583(6) Uiso 1 2 d SDU
C2 C 0.0000 0.2769(8) 0.2259(5) 0.581(4) Uiso 1 2 d SDU
N4 N 0.1300(3) 0.2532(5) 0.5612(6) 0.1577(9) Uani 1 1 d DU
N8 N 0.0000 0.3929(4) 0.5993(5) 0.1577(9) Uani 1 2 d SDU
N3 N 0.0000 0.2401(9) 0.1700(7) 0.581(6) Uiso 1 2 d SDU
C5 C 0.0000 0.4552(5) 0.5656(6) 0.162(2) Uani 1 2 d SDU
C6 C 0.2086(4) 0.0615(5) 0.3274(3) 0.540(3) Uani 1 1 d DU
C7 C 0.1238(5) 0.0859(12) 0.3096(6) 0.541(3) Uiso 1 1 d DU
C10 C 0.3821(7) -0.1000(11) 0.2284(10) 0.541(5) Uani 1 1 d DU
C8 C 0.1143(10) 0.106(2) 0.2226(7) 0.540(11) Uiso 0.50 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
C10 C9 P1 112.5(7) . .
C5 N9 C5 180.000(2) . 9_566
C3 N5 C3 180.000(3) . 13_556
C2 N2 C1 128.7(15) . .
N3 Cd1 N4 85.1(3) 2 12
N3 Cd1 N4 85.1(3) 2 .
N4 Cd1 N4 170.3(5) 12 .
N3 Cd1 N6 126.8(5) 2 .
N4 Cd1 N6 92.8(2) 12 .
N4 Cd1 N6 92.8(2) . .
N3 Cd1 N1 148.8(5) 2 .
N4 Cd1 N1 94.2(3) 12 .
N4 Cd1 N1 94.2(3) . .
N6 Cd1 N1 84.4(4) . .
N3 Cd1 N8 67.0(5) 2 .
N4 Cd1 N8 88.3(2) 12 .
N4 Cd1 N8 88.3(2) . .
N6 Cd1 N8 166.3(3) . .
N1 Cd1 N8 81.9(3) . .
C4 N6 Cd1 148.6(10) . .
C9 P1 C9 109.6(6) 7_545 .
C9 P1 C6 109.4(3) 7_545 .
C9 P1 C6 109.5(3) . .
C9 P1 C6 109.5(3) 7_545 7_545
C9 P1 C6 109.4(3) . 7_545
C6 P1 C6 109.4(7) . 7_545
N4 C3 N5 136.7(12) . .
N1 C1 N2 163(2) . .
N6 C4 N7 154.2(12) . .
C4 N7 C4 180.00(17) . 9_556
C1 N1 Cd1 145.5(14) . .
N3 C2 N2 172.1(15) . .
C3 N4 Cd1 169.5(11) . .
C5 N8 Cd1 131.2(7) . .
C2 N3 Cd1 144.1(13) . 2_554
N8 C5 N9 152.6(10) . .
C7 C6 P1 112.0(6) . .
C8 C7 C6 110.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C9 C10 1.531(14) .
C9 P1 1.832(8) .
N9 C5 1.345(10) .
N9 C5 1.345(10) 9_566
N5 C3 1.308(11) .
N5 C3 1.308(11) 13_556
N2 C2 1.300(12) .
N2 C1 1.310(10) .
Cd1 N3 2.047(13) 2
Cd1 N4 2.225(7) 12
Cd1 N4 2.225(7) .
Cd1 N6 2.345(9) .
Cd1 N1 2.409(8) .
Cd1 N8 2.472(8) .
N6 C4 1.150(7) .
P1 C9 1.832(8) 7_545
P1 C6 1.835(8) .
P1 C6 1.835(8) 7_545
C3 N4 1.164(9) .
C1 N1 1.137(8) .
C4 N7 1.202(6) .
N7 C4 1.202(6) 9_556
C2 N3 1.133(13) .
N8 C5 1.185(10) .
N3 Cd1 2.047(13) 2_554
C6 C7 1.533(11) .
C7 C8 1.531(14) .
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
N3 Cd1 N6 C4 0.000(3) 2 .
N4 Cd1 N6 C4 -86.0(3) 12 .
N4 Cd1 N6 C4 86.0(3) . .
N1 Cd1 N6 C4 180.000(2) . .
N8 Cd1 N6 C4 180.000(3) . .
C10 C9 P1 C9 78.6(8) . 7_545
C10 C9 P1 C6 -161.4(8) . .
C10 C9 P1 C6 -41.5(10) . 7_545
C3 N5 C3 N4 176(100) 13_556 .
C2 N2 C1 N1 180.000(7) . .
Cd1 N6 C4 N7 0.000(5) . .
N6 C4 N7 C4 0.0(4) . 9_556
N2 C1 N1 Cd1 180.000(8) . .
N3 Cd1 N1 C1 180.000(5) 2 .
N4 Cd1 N1 C1 -92.4(2) 12 .
N4 Cd1 N1 C1 92.4(2) . .
N6 Cd1 N1 C1 0.000(5) . .
N8 Cd1 N1 C1 180.000(5) . .
C1 N2 C2 N3 180.000(16) . .
N5 C3 N4 Cd1 38(8) . .
N3 Cd1 N4 C3 154(6) 2 .
N4 Cd1 N4 C3 151(5) 12 .
N6 Cd1 N4 C3 27(6) . .
N1 Cd1 N4 C3 -58(6) . .
N8 Cd1 N4 C3 -139(6) . .
N3 Cd1 N8 C5 180.000(3) 2 .
N4 Cd1 N8 C5 -94.5(3) 12 .
N4 Cd1 N8 C5 94.5(3) . .
N6 Cd1 N8 C5 0.000(5) . .
N1 Cd1 N8 C5 0.000(3) . .
N2 C2 N3 Cd1 0.000(18) . 2_554
Cd1 N8 C5 N9 0.000(7) . .
C5 N9 C5 N8 0(100) 9_566 .
C9 P1 C6 C7 -33.7(10) 7_545 .
C9 P1 C6 C7 -153.8(8) . .
C6 P1 C6 C7 86.3(8) 7_545 .
P1 C6 C7 C8 -40(2) . .
