#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:55:36 +0100 (jue 28 de nov de 2019) $
#$Revision: 244595 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/91/7239197.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_7239197
loop_
_publ_author_name
'Jia, Hong-Li'
'Li, Guang-Hua'
'Ding, Hong'
'Gao, Zhong-Min'
'Zeng, Guang'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 New halo(pseudohalo)cadmates templated by protonatated
 N-heterocyclic/diamine molecules
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              16416
_journal_paper_doi               10.1039/c3ra43421d
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C14 H22 Cd N6 Se4'
_chemical_formula_weight         702.62
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 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                 101.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3554(13)
_cell_length_b                   17.096(3)
_cell_length_c                   10.443(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1110.3(4)
_computing_cell_refinement       'Bruker SMAR'
_computing_data_collection       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10881
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    7.550
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0294
_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)+(0.0206P)²+1.1056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                2228
_reflns_number_total             2626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43421d.txt
_cod_data_source_block           4
_cod_original_cell_volume        1110.2(4)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7239197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
Cd1 Cd -0.89565(5) 0.7500 0.24124(3) 0.03011(10) Uani 1 2 d S
Se1 Se -0.86054(9) 0.7500 0.49717(5) 0.05001(15) Uani 1 2 d S
Se2 Se -0.49524(7) 0.7500 0.20537(5) 0.03905(13) Uani 1 2 d S
Se3 Se -1.09958(5) 0.626056(19) 0.12445(4) 0.04163(11) Uani 1 1 d .
N1 N -0.5074(5) 0.5865(2) 0.8180(3) 0.0411(7) Uani 1 1 d .
H0B H -0.527(5) 0.6219(19) 0.872(3) 0.030(9) Uiso 1 1 d .
H0A H -0.447(7) 0.546(3) 0.869(4) 0.061(13) Uiso 1 1 d .
N2 N -1.3263(10) 0.7500 0.5028(6) 0.0710(15) Uani 1 2 d S
N3 N -0.6144(9) 0.7500 -0.0848(5) 0.0570(12) Uani 1 2 d S
N4 N -0.7180(5) 0.55124(17) 0.0521(3) 0.0453(7) Uani 1 1 d .
C1 C -0.3522(6) 0.6175(2) 0.7407(4) 0.0491(9) Uani 1 1 d .
H1B H -0.2170 0.6298 0.7994 0.059 Uiso 1 1 calc R
H1C H -0.4087 0.6654 0.6970 0.059 Uiso 1 1 calc R
C2 C -0.3130(5) 0.5581(2) 0.6393(4) 0.0417(8) Uani 1 1 d .
H2A H -0.2196 0.5812 0.5869 0.050 Uiso 1 1 calc R
H2B H -0.2396 0.5130 0.6840 0.050 Uiso 1 1 calc R
C3 C -0.5203(5) 0.53119(19) 0.5490(3) 0.0338(7) Uani 1 1 d .
H3A H -0.5858 0.5767 0.4992 0.041 Uiso 1 1 calc R
C4 C -0.6760(5) 0.5022(2) 0.6334(4) 0.0424(8) Uani 1 1 d .
H4A H -0.8122 0.4887 0.5768 0.051 Uiso 1 1 calc R
H4B H -0.6178 0.4551 0.6794 0.051 Uiso 1 1 calc R
C5 C -0.7149(5) 0.5624(2) 0.7323(3) 0.0416(8) Uani 1 1 d .
H5A H -0.7853 0.6078 0.6868 0.050 Uiso 1 1 calc R
H5B H -0.8089 0.5406 0.7854 0.050 Uiso 1 1 calc R
C6 C -1.1468(10) 0.7500 0.4985(5) 0.0486(13) Uani 1 2 d S
C7 C -0.5742(8) 0.7500 0.0270(6) 0.0404(11) Uani 1 2 d S
C8 C -0.8632(5) 0.58151(17) 0.0802(3) 0.0340(7) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.03447(18) 0.02776(16) 0.03114(18) 0.000 0.01381(14) 0.000
Se1 0.0560(3) 0.0656(4) 0.0285(3) 0.000 0.0089(2) 0.000
Se2 0.0293(2) 0.0469(3) 0.0434(3) 0.000 0.0130(2) 0.000
Se3 0.03437(18) 0.03517(18) 0.0571(3) -0.01378(16) 0.01354(16) -0.00337(13)
N1 0.0499(18) 0.0450(17) 0.0316(17) -0.0059(15) 0.0161(14) 0.0046(14)
N2 0.072(4) 0.096(4) 0.052(3) 0.000 0.028(3) 0.000
N3 0.078(3) 0.050(3) 0.048(3) 0.000 0.026(3) 0.000
N4 0.0491(17) 0.0438(16) 0.0456(19) -0.0067(15) 0.0161(15) 0.0085(14)
C1 0.054(2) 0.056(2) 0.041(2) -0.0105(18) 0.0169(18) -0.0114(17)
C2 0.0404(19) 0.052(2) 0.036(2) -0.0045(16) 0.0164(15) -0.0032(15)
C3 0.0370(17) 0.0400(16) 0.0260(16) 0.0042(14) 0.0104(13) 0.0055(14)
C4 0.0393(18) 0.053(2) 0.038(2) -0.0079(16) 0.0154(16) -0.0037(15)
C5 0.0402(18) 0.051(2) 0.036(2) -0.0015(16) 0.0142(15) 0.0055(15)
C6 0.066(4) 0.053(3) 0.032(3) 0.000 0.020(3) 0.000
C7 0.043(3) 0.034(2) 0.049(3) 0.000 0.021(2) 0.000
C8 0.0431(18) 0.0280(14) 0.0312(18) -0.0019(13) 0.0085(14) -0.0006(13)
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'
N N 0.0061 0.0033 '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'
Cd Cd -0.8075 1.2024 '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
Se1 Cd1 Se3 113.469(19) . .
Se1 Cd1 Se3 113.469(19) . 4_575
Se3 Cd1 Se3 106.37(3) . 4_575
Se1 Cd1 Se2 105.11(4) . .
Se3 Cd1 Se2 109.175(18) . .
Se3 Cd1 Se2 109.175(18) 4_575 .
C6 Se1 Cd1 97.58(17) . .
C7 Se2 Cd1 94.26(16) . .
C8 Se3 Cd1 95.75(10) . .
C5 N1 C1 112.0(3) . .
N1 C1 C2 111.0(3) . .
C3 C2 C1 112.7(3) . .
C2 C3 C4 108.6(3) . .
C2 C3 C3 112.3(3) . 3_466
C4 C3 C3 112.0(3) . 3_466
C5 C4 C3 112.7(3) . .
N1 C5 C4 110.4(3) . .
N2 C6 Se1 178.3(5) . .
N3 C7 Se2 177.1(5) . .
N4 C8 Se3 177.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Se1 2.6357(8) .
Cd1 Se3 2.6467(6) .
Cd1 Se3 2.6467(6) 4_575
Cd1 Se2 2.6475(8) .
Se1 C6 1.822(6) .
Se2 C7 1.826(6) .
Se3 C8 1.827(3) .
N1 C5 1.491(5) .
N1 C1 1.495(5) .
N2 C6 1.151(7) .
N3 C7 1.143(7) .
N4 C8 1.148(4) .
C1 C2 1.525(5) .
C2 C3 1.524(5) .
C3 C4 1.537(4) .
C3 C3 1.537(6) 3_466
C4 C5 1.514(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H0B N3 0.86(3) 2.32(3) 3.097(4) 150(3) 1_556
N1 H0A N4 0.90(5) 2.05(5) 2.938(5) 166(4) 3_466
