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#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/45/7204599.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_7204599
loop_
_publ_author_name
'Afzaal, Mohammmad'
'Crouch, David'
'Malik, Mohammad A.'
'Motevalli, Majid'
'O'Brien, Paul'
'Park, Jin-Ho'
_publ_section_title
;
 Deposition of CdSe thin films using a novel single-source precursor;
 [MeCd{(SePiPr2)2N}]2
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              639
_journal_paper_doi               10.1039/b300608p
_journal_volume                  13
_journal_year                    2003
_chemical_formula_sum            'C26 H62 Cd2 N2 P4 Se4'
_chemical_formula_weight         1067.30
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.44(8)
_cell_angle_beta                 80.97(9)
_cell_angle_gamma                111.88(9)
_cell_formula_units_Z            1
_cell_length_a                   9.625(8)
_cell_length_b                   10.143(9)
_cell_length_c                   11.180(9)
_cell_measurement_temperature    160(2)
_cell_volume                     982.1(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3715
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    4.971
_exptl_absorpt_correction_T_max  0.6363
_exptl_absorpt_correction_T_min  0.2132
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0491P)²+0.5274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                2931
_reflns_number_total             3449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300608p.txt
_cod_data_source_block           ma3
_cod_original_cell_volume        982.1(14)
_cod_database_code               7204599
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.10588(3) 0.52843(3) 0.33404(3) 0.01946(10) Uani 1 1 d . . .
Se1 Se 0.07777(4) 0.26858(4) 0.19480(4) 0.01773(11) Uani 1 1 d . . .
Se2 Se -0.16651(4) 0.53059(4) 0.43838(3) 0.01350(11) Uani 1 1 d . . .
N1 N -0.2772(3) 0.2057(3) 0.2691(3) 0.0138(7) Uani 1 1 d . . .
P1 P -0.15571(10) 0.13239(10) 0.22131(9) 0.0103(2) Uani 1 1 d . . .
P2 P -0.31289(10) 0.34964(10) 0.31043(9) 0.0099(2) Uani 1 1 d . . .
C1 C 0.2636(5) 0.7028(5) 0.2497(4) 0.0275(10) Uani 1 1 d . . .
H1A H 0.3410 0.6700 0.1978 0.041 Uiso 1 1 calc R . .
H1B H 0.3109 0.7849 0.3141 0.041 Uiso 1 1 calc R . .
H1C H 0.2108 0.7327 0.1988 0.041 Uiso 1 1 calc R . .
C2 C -0.1726(4) 0.0142(4) 0.3278(4) 0.0156(8) Uani 1 1 d . . .
H2 H -0.2810 -0.0478 0.3362 0.019 Uiso 1 1 calc R . .
C3 C -0.1309(5) 0.1039(5) 0.4555(4) 0.0267(10) Uani 1 1 d . . .
H3A H -0.1529 0.0392 0.5142 0.040 Uiso 1 1 calc R . .
H3B H -0.1894 0.1681 0.4822 0.040 Uiso 1 1 calc R . .
H3C H -0.0235 0.1620 0.4520 0.040 Uiso 1 1 calc R . .
C4 C -0.0840(5) -0.0869(5) 0.2818(4) 0.0255(10) Uani 1 1 d . . .
H4A H 0.0234 -0.0298 0.2734 0.038 Uiso 1 1 calc R . .
H4B H -0.1164 -0.1457 0.2014 0.038 Uiso 1 1 calc R . .
H4C H -0.1017 -0.1504 0.3409 0.038 Uiso 1 1 calc R . .
C5 C -0.2077(4) 0.0134(4) 0.0726(3) 0.0160(8) Uani 1 1 d . . .
H5 H -0.1312 -0.0342 0.0426 0.019 Uiso 1 1 calc R . .
C6 C -0.3619(5) -0.1058(5) 0.0852(4) 0.0252(10) Uani 1 1 d . . .
H6A H -0.4386 -0.0615 0.1157 0.038 Uiso 1 1 calc R . .
H6B H -0.3594 -0.1637 0.1434 0.038 Uiso 1 1 calc R . .
H6C H -0.3861 -0.1684 0.0045 0.038 Uiso 1 1 calc R . .
C7 C -0.2057(5) 0.1008(5) -0.0218(4) 0.0247(10) Uani 1 1 d . . .
H7A H -0.2250 0.0370 -0.1025 0.037 Uiso 1 1 calc R . .
H7B H -0.1072 0.1773 -0.0272 0.037 Uiso 1 1 calc R . .
H7C H -0.2836 0.1444 0.0037 0.037 Uiso 1 1 calc R . .
C8 C -0.5005(4) 0.2990(4) 0.3876(4) 0.0161(8) Uani 1 1 d . . .
H8 H -0.5285 0.3877 0.4129 0.019 Uiso 1 1 calc R . .
C9 C -0.5056(5) 0.2426(5) 0.5032(4) 0.0285(10) Uani 1 1 d . . .
H9A H -0.6079 0.2165 0.5430 0.043 Uiso 1 1 calc R . .
H9B H -0.4364 0.3179 0.5602 0.043 Uiso 1 1 calc R . .
H9C H -0.4758 0.1571 0.4810 0.043 Uiso 1 1 calc R . .
C10 C -0.6148(5) 0.1875(5) 0.3002(4) 0.0253(10) Uani 1 1 d . . .
H10A H -0.5899 0.0993 0.2743 0.038 Uiso 1 1 calc R . .
H10B H -0.6122 0.2273 0.2276 0.038 Uiso 1 1 calc R . .
H10C H -0.7156 0.1646 0.3428 0.038 Uiso 1 1 calc R . .
C11 C -0.3192(4) 0.4220(4) 0.1758(4) 0.0176(8) Uani 1 1 d . . .
H11 H -0.3752 0.3375 0.1140 0.021 Uiso 1 1 calc R . .
C12 C -0.1635(5) 0.4887(5) 0.1147(4) 0.0241(10) Uani 1 1 d . . .
H12A H -0.1724 0.5091 0.0353 0.036 Uiso 1 1 calc R . .
H12B H -0.1093 0.4210 0.1012 0.036 Uiso 1 1 calc R . .
H12C H -0.1083 0.5789 0.1682 0.036 Uiso 1 1 calc R . .
C13 C -0.4040(5) 0.5268(5) 0.2030(5) 0.0305(11) Uani 1 1 d . . .
H13A H -0.3528 0.6118 0.2635 0.046 Uiso 1 1 calc R . .
H13B H -0.5066 0.4791 0.2363 0.046 Uiso 1 1 calc R . .
H13C H -0.4073 0.5571 0.1267 0.046 Uiso 1 1 calc R . .
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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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'
Se Se -0.0929 2.2259 '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
_geom_angle_publ_flag
C1 Cd1 Se1 112.48(15) . . ?
C1 Cd1 Se2 122.56(15) . . ?
Se1 Cd1 Se2 109.61(10) . . ?
C1 Cd1 Se2 121.19(14) . 2_566 ?
Se1 Cd1 Se2 96.86(8) . 2_566 ?
Se2 Cd1 Se2 89.68(8) . 2_566 ?
P1 Se1 Cd1 106.62(10) . . ?
P2 Se2 Cd1 100.01(9) . . ?
P2 Se2 Cd1 118.41(8) . 2_566 ?
Cd1 Se2 Cd1 90.32(8) . 2_566 ?
P2 N1 P1 147.7(2) . . ?
N1 P1 C2 106.81(19) . . ?
N1 P1 C5 107.98(19) . . ?
C2 P1 C5 106.11(19) . . ?
N1 P1 Se1 119.04(14) . . ?
C2 P1 Se1 109.50(15) . . ?
C5 P1 Se1 106.72(16) . . ?
N1 P2 C8 105.66(19) . . ?
N1 P2 C11 110.92(19) . . ?
C8 P2 C11 107.3(2) . . ?
N1 P2 Se2 118.67(14) . . ?
C8 P2 Se2 106.80(16) . . ?
C11 P2 Se2 106.92(15) . . ?
Cd1 C1 H1A 109.5 . . ?
Cd1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Cd1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 C3 111.5(4) . . ?
C4 C2 P1 113.5(3) . . ?
C3 C2 P1 110.2(3) . . ?
C4 C2 H2 107.1 . . ?
C3 C2 H2 107.1 . . ?
P1 C2 H2 107.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C6 110.8(3) . . ?
C7 C5 P1 110.4(3) . . ?
C6 C5 P1 111.4(3) . . ?
C7 C5 H5 108.1 . . ?
C6 C5 H5 108.1 . . ?
P1 C5 H5 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 110.8(3) . . ?
C9 C8 P2 111.3(3) . . ?
C10 C8 P2 110.9(3) . . ?
C9 C8 H8 107.9 . . ?
C10 C8 H8 107.9 . . ?
P2 C8 H8 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 110.8(4) . . ?
C13 C11 P2 113.8(3) . . ?
C12 C11 P2 111.9(3) . . ?
C13 C11 H11 106.6 . . ?
C12 C11 H11 106.6 . . ?
P2 C11 H11 106.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 C1 2.156(5) . ?
Cd1 Se1 2.672(3) . ?
Cd1 Se2 2.703(3) . ?
Cd1 Se2 2.934(2) 2_566 ?
Se1 P1 2.171(3) . ?
Se2 P2 2.210(3) . ?
Se2 Cd1 2.934(2) 2_566 ?
N1 P2 1.572(3) . ?
N1 P1 1.573(3) . ?
P1 C2 1.827(4) . ?
P1 C5 1.830(4) . ?
P2 C8 1.815(4) . ?
P2 C11 1.839(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.521(6) . ?
C2 C3 1.527(6) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.522(6) . ?
C5 C6 1.537(6) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.517(6) . ?
C8 C10 1.530(6) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.519(6) . ?
C11 C12 1.519(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
