#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/25/4502578.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_4502578
loop_
_publ_author_name
'Hu, Sheng'
'Meng, Zhao-Sha'
'Tong, Ming-Liang'
_publ_section_title
;
 Structure and Topology Versatility of Metal−Organic Frameworks
 Based on Tetradentate Ligands Isolated from Hydrothermal Metal/Ligand
 Reactions
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1742
_journal_paper_doi               10.1021/cg901403b
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C26 H20 Cd Cl2 N4 O'
_chemical_formula_weight         587.76
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 105.893(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2936(12)
_cell_length_b                   9.8758(12)
_cell_length_c                   12.7191(15)
_cell_measurement_temperature    296(2)
_cell_volume                     1243.6(3)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4185
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.7750
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0347
_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)+(0.0427P)²+1.0651P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                2097
_reflns_number_total             2326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901403b_si_002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'contr' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4502578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'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
Cd1 Cd 0.2500 0.04960(3) 0.2500 0.02464(13) Uani 1 2 d S
Cl1 Cl -0.00854(9) 0.05234(9) 0.18348(8) 0.0428(2) Uani 1 1 d .
N1 N 0.2586(3) 0.2171(3) 0.1166(2) 0.0320(6) Uani 1 1 d .
N2 N 0.2692(3) 0.8789(3) 0.1212(2) 0.0335(6) Uani 1 1 d .
C1 C 0.2559(3) 0.4799(3) -0.1525(3) 0.0260(7) Uani 1 1 d .
C2 C 0.2580(3) 0.6221(3) -0.1520(2) 0.0279(7) Uani 1 1 d .
C3 C 0.2500 0.6889(4) -0.2500 0.0314(10) Uani 1 2 d S
H3 H 0.2500 0.7830 -0.2500 0.038 Uiso 1 2 calc SR
C4 C 0.2500 0.4122(5) -0.2500 0.0293(10) Uani 1 2 d S
H4 H 0.2500 0.3180 -0.2500 0.035 Uiso 1 2 calc SR
C5 C 0.2592(3) 0.3939(3) -0.0554(3) 0.0262(7) Uani 1 1 d .
C6 C 0.1726(3) 0.2838(3) -0.0689(3) 0.0329(7) Uani 1 1 d .
H6 H 0.1129 0.2668 -0.1370 0.039 Uiso 1 1 calc R
C7 C 0.1745(4) 0.1992(3) 0.0179(3) 0.0367(8) Uani 1 1 d .
H7 H 0.1144 0.1268 0.0068 0.044 Uiso 1 1 calc R
C8 C 0.3446(3) 0.3221(3) 0.1304(3) 0.0343(8) Uani 1 1 d .
H8 H 0.4056 0.3346 0.1987 0.041 Uiso 1 1 calc R
C9 C 0.3466(3) 0.4121(3) 0.0480(3) 0.0308(7) Uani 1 1 d .
H9 H 0.4063 0.4848 0.0617 0.037 Uiso 1 1 calc R
C10 C 0.2646(3) 0.7062(3) -0.0539(2) 0.0278(7) Uani 1 1 d .
C11 C 0.1739(3) 0.6913(3) 0.0081(3) 0.0330(7) Uani 1 1 d .
H11 H 0.1099 0.6224 -0.0075 0.040 Uiso 1 1 calc R
C12 C 0.1794(3) 0.7794(3) 0.0930(3) 0.0342(8) Uani 1 1 d .
H12 H 0.1168 0.7687 0.1330 0.041 Uiso 1 1 calc R
C13 C 0.3587(4) 0.8910(4) 0.0632(3) 0.0427(9) Uani 1 1 d .
H13 H 0.4238 0.9586 0.0824 0.051 Uiso 1 1 calc R
C14 C 0.3592(4) 0.8084(3) -0.0234(3) 0.0374(8) Uani 1 1 d .
H14 H 0.4233 0.8213 -0.0618 0.045 Uiso 1 1 calc R
O1W O -0.2096(9) -0.0851(6) 0.2939(7) 0.091(3) Uani 0.50 1 d P
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'
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'
O O 0.0106 0.0060 '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
N1 Cd1 N1 92.34(13) 2 .
N1 Cd1 N2 177.28(10) 2 1_545
N1 Cd1 N2 88.58(9) . 1_545
N1 Cd1 N2 88.58(9) 2 2_545
N1 Cd1 N2 177.28(10) . 2_545
N2 Cd1 N2 90.61(13) 1_545 2_545
N1 Cd1 Cl1 89.72(7) 2 2
N1 Cd1 Cl1 89.44(7) . 2
N2 Cd1 Cl1 87.73(7) 1_545 2
N2 Cd1 Cl1 93.12(7) 2_545 2
N1 Cd1 Cl1 89.44(7) 2 .
N1 Cd1 Cl1 89.72(7) . .
N2 Cd1 Cl1 93.12(7) 1_545 .
N2 Cd1 Cl1 87.73(7) 2_545 .
Cl1 Cd1 Cl1 178.79(4) 2 .
C7 N1 C8 117.6(3) . .
C7 N1 Cd1 116.0(2) . .
C8 N1 Cd1 126.3(2) . .
C12 N2 C13 116.9(3) . .
C12 N2 Cd1 121.5(2) . 1_565
C13 N2 Cd1 120.9(2) . 1_565
C4 C1 C2 118.7(3) . .
C4 C1 C5 116.7(3) . .
C2 C1 C5 124.7(3) . .
C3 C2 C1 118.2(3) . .
C3 C2 C10 117.7(3) . .
C1 C2 C10 124.0(3) . .
C2 C3 C2 123.5(4) 2_554 .
C2 C3 H3 118.3 2_554 .
C2 C3 H3 118.3 . .
C1 C4 C1 122.8(4) . 2_554
C1 C4 H4 118.6 . .
C1 C4 H4 118.6 2_554 .
C6 C5 C9 116.6(3) . .
C6 C5 C1 118.4(3) . .
C9 C5 C1 125.0(3) . .
C7 C6 C5 120.5(3) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
N1 C7 C6 122.6(3) . .
N1 C7 H7 118.7 . .
C6 C7 H7 118.7 . .
N1 C8 C9 123.0(3) . .
N1 C8 H8 118.5 . .
C9 C8 H8 118.5 . .
C8 C9 C5 119.8(3) . .
C8 C9 H9 120.1 . .
C5 C9 H9 120.1 . .
C14 C10 C11 116.8(3) . .
C14 C10 C2 120.7(3) . .
C11 C10 C2 122.4(3) . .
C12 C11 C10 119.3(3) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
N2 C12 C11 123.7(3) . .
N2 C12 H12 118.1 . .
C11 C12 H12 118.1 . .
N2 C13 C14 123.1(3) . .
N2 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
C13 C14 C10 120.1(3) . .
C13 C14 H14 119.9 . .
C10 C14 H14 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.389(3) 2
Cd1 N1 2.389(3) .
Cd1 N2 2.396(3) 1_545
Cd1 N2 2.396(3) 2_545
Cd1 Cl1 2.5624(9) 2
Cd1 Cl1 2.5624(9) .
N1 C7 1.327(4) .
N1 C8 1.343(4) .
N2 C12 1.330(4) .
N2 C13 1.333(4) .
N2 Cd1 2.396(3) 1_565
C1 C4 1.395(4) .
C1 C2 1.405(4) .
C1 C5 1.491(4) .
C2 C3 1.392(4) .
C2 C10 1.485(4) .
C3 C2 1.392(4) 2_554
C3 H3 0.9300 .
C4 C1 1.395(4) 2_554
C4 H4 0.9300 .
C5 C6 1.386(4) .
C5 C9 1.386(5) .
C6 C7 1.381(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.379(4) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C14 1.382(4) .
C10 C11 1.385(4) .
C11 C12 1.376(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.372(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
O1W O1W 1.195(17) 2_455
