#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:31:46 +0100 (vie 25 de mar de 2016) $
#$Revision: 179849 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014544.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_7014544
loop_
_publ_author_name
'Liu, Dong'
'Li, Ni-Ya'
'Lang, Jian-Ping'
_publ_section_title
;
 Single-crystal to single-crystal transformation of 1D coordination
 polymer via photochemical [2+2] cycloaddition reaction.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2170
_journal_page_last               2172
_journal_paper_doi               10.1039/c0dt00931h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H20 Cd Cl2 N4, 2(H2 O)'
_chemical_formula_sum            'C24 H24 Cd Cl2 N4 O2'
_chemical_formula_weight         583.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.419(4)
_cell_length_b                   9.1351(18)
_cell_length_c                   15.583(3)
_cell_measurement_reflns_used    8713
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      3.2318
_cell_volume                     2479.6(9)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10959
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.308
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.0142(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0984P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                2327
_reflns_number_total             2822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00931H.TXT
_cod_data_source_block           3
_cod_database_code               7014544
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.7500 0.0000 -0.03918(2) 0.0327(2) Uani 1 2 d S . .
Cl1 Cl 0.64002(5) -0.19519(11) -0.04894(7) 0.0535(3) Uani 1 1 d . . .
N1 N 0.67893(14) 0.1135(3) 0.07339(17) 0.0329(6) Uani 1 1 d . . .
C1 C 0.60288(19) 0.1024(4) 0.0754(3) 0.0457(9) Uani 1 1 d . . .
H1 H 0.5790 0.0393 0.0360 0.055 Uiso 1 1 calc R . .
C2 C 0.55696(18) 0.1787(4) 0.1325(2) 0.0412(8) Uani 1 1 d . . .
H2 H 0.5033 0.1681 0.1309 0.049 Uiso 1 1 calc R . .
N2 N 0.68374(17) 0.8412(3) 0.36723(18) 0.0387(7) Uani 1 1 d . . .
C3 C 0.59078(15) 0.2707(3) 0.19187(19) 0.0249(6) Uani 1 1 d . . .
C4 C 0.67022(18) 0.2773(4) 0.1915(2) 0.0380(7) Uani 1 1 d . . .
H4 H 0.6959 0.3358 0.2320 0.046 Uiso 1 1 calc R . .
C5 C 0.71171(17) 0.1984(4) 0.1321(2) 0.0367(7) Uani 1 1 d . . .
H5 H 0.7656 0.2049 0.1332 0.044 Uiso 1 1 calc R . .
C6 C 0.54451(15) 0.3638(3) 0.25219(17) 0.0238(6) Uani 1 1 d . . .
H6 H 0.5615 0.3467 0.3120 0.029 Uiso 1 1 calc R . .
C7 C 0.54281(16) 0.5309(3) 0.2332(2) 0.0255(6) Uani 1 1 d . . .
H7 H 0.5438 0.5481 0.1705 0.031 Uiso 1 1 calc R . .
C8 C 0.59640(16) 0.6352(3) 0.27752(19) 0.0271(6) Uani 1 1 d . . .
C9 C 0.63973(18) 0.5954(3) 0.3480(2) 0.0355(7) Uani 1 1 d . . .
H9 H 0.6400 0.4978 0.3670 0.043 Uiso 1 1 calc R . .
C10 C 0.6826(2) 0.6998(4) 0.3904(2) 0.0408(8) Uani 1 1 d . . .
H10 H 0.7124 0.6704 0.4376 0.049 Uiso 1 1 calc R . .
C11 C 0.6435(2) 0.8800(3) 0.2978(2) 0.0390(8) Uani 1 1 d . . .
H11 H 0.6447 0.9783 0.2800 0.047 Uiso 1 1 calc R . .
C12 C 0.60058(19) 0.7816(3) 0.2512(2) 0.0352(7) Uani 1 1 d . . .
H12 H 0.5741 0.8125 0.2019 0.042 Uiso 1 1 calc R . .
O1 O 0.6687(6) 0.4712(9) 0.5563(6) 0.146(3) Uani 1 1 d DU . .
H1W H 0.628(3) 0.437(9) 0.537(5) 0.146(4) Uiso 1 1 d DU . .
H2W H 0.676(5) 0.554(4) 0.537(5) 0.146(4) Uiso 1 1 d DU . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N2 Cd1 N2 103.61(13) 8_745 7_565 ?
N2 Cd1 N1 86.18(9) 8_745 2_655 ?
N2 Cd1 N1 167.54(9) 7_565 2_655 ?
N2 Cd1 N1 167.54(9) 8_745 . ?
N2 Cd1 N1 86.18(9) 7_565 . ?
N1 Cd1 N1 85.27(13) 2_655 . ?
N2 Cd1 Cl1 84.46(8) 8_745 . ?
N2 Cd1 Cl1 91.42(8) 7_565 . ?
N1 Cd1 Cl1 97.26(7) 2_655 . ?
N1 Cd1 Cl1 87.66(7) . . ?
N2 Cd1 Cl1 91.42(8) 8_745 2_655 ?
N2 Cd1 Cl1 84.46(8) 7_565 2_655 ?
N1 Cd1 Cl1 87.66(7) 2_655 2_655 ?
N1 Cd1 Cl1 97.26(7) . 2_655 ?
Cl1 Cd1 Cl1 173.34(5) . 2_655 ?
C5 N1 C1 117.2(3) . . ?
C5 N1 Cd1 122.5(2) . . ?
C1 N1 Cd1 120.1(2) . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C11 N2 C10 117.7(3) . . ?
C11 N2 Cd1 126.5(2) . 7_566 ?
C10 N2 Cd1 115.7(2) . 7_566 ?
C2 C3 C4 116.7(3) . . ?
C2 C3 C6 122.3(2) . . ?
C4 C3 C6 120.9(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C3 C6 C6 120.6(2) . 3_655 ?
C3 C6 C7 116.5(2) . . ?
C6 C6 C7 88.43(15) 3_655 . ?
C3 C6 H6 109.9 . . ?
C6 C6 H6 109.9 3_655 . ?
C7 C6 H6 109.9 . . ?
C8 C7 C6 121.6(2) . . ?
C8 C7 C7 115.7(3) . 3_655 ?
C6 C7 C7 87.42(15) . 3_655 ?
C8 C7 H7 110.1 . . ?
C6 C7 H7 110.1 . . ?
C7 C7 H7 110.1 3_655 . ?
C9 C8 C12 117.1(3) . . ?
C9 C8 C7 122.6(3) . . ?
C12 C8 C7 120.2(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C9 123.1(3) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N2 C11 C12 122.6(3) . . ?
N2 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C8 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C8 C12 H12 120.1 . . ?
H1W O1 H2W 110(8) . . ?
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 N2 2.359(3) 8_745 ?
Cd1 N2 2.359(3) 7_565 ?
Cd1 N1 2.384(3) 2_655 ?
Cd1 N1 2.384(3) . ?
Cd1 Cl1 2.6215(10) . ?
Cd1 Cl1 2.6215(10) 2_655 ?
N1 C5 1.329(4) . ?
N1 C1 1.329(4) . ?
C1 C2 1.385(5) . ?
C1 H1 0.9400 . ?
C2 C3 1.382(4) . ?
C2 H2 0.9400 . ?
N2 C11 1.337(4) . ?
N2 C10 1.342(4) . ?
N2 Cd1 2.359(3) 7_566 ?
C3 C4 1.385(4) . ?
C3 C6 1.502(4) . ?
C4 C5 1.378(5) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C6 1.552(5) 3_655 ?
C6 C7 1.556(4) . ?
C6 H6 0.9900 . ?
C7 C8 1.502(4) . ?
C7 C7 1.581(6) 3_655 ?
C7 H7 0.9900 . ?
C8 C9 1.381(4) . ?
C8 C12 1.400(4) . ?
C9 C10 1.379(5) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C12 1.376(5) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
O1 H1W 0.83(6) . ?
O1 H2W 0.82(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
O1 H1W Cl1 0.83(6) 2.60(8) 3.049(8) 116(8) 7_556
