#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/10/7201086.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_7201086
loop_
_publ_author_name
'Xu, Jing'
'Bai, Zheng-Shuai'
'Chen, Man-Sheng'
'Su, Zhi'
'Chen, Shui-Sheng'
'Sun, Wei-Yin'
_publ_section_title
;
 Metal--organic frameworks with six- and four-fold interpenetration and
 their photoluminescence and adsorption property
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2728
_journal_paper_doi               10.1039/b904784k
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C24 H24 N8 O2 Cu, 2(Cl)'
_chemical_formula_sum            'C24 H24 Cl2 Cu N8 O2'
_chemical_formula_weight         590.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           50
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_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            2
_cell_length_a                   13.327(3)
_cell_length_b                   8.6627(19)
_cell_length_c                   11.100(2)
_cell_measurement_reflns_used    1220
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      3.35
_cell_volume                     1281.5(5)
_computing_cell_refinement       'Saintplus (Bruker.2000)'
_computing_data_collection       'Smart (Bruker,2000)'
_computing_data_reduction        'Saintplus (Bruker.2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex. CCD'
_diffrn_measurement_method       'omega and phi 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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5825
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADBAS (Bruker,2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.731
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0603
_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)+(0.0681P)²+3.0267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                893
_reflns_number_total             1136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904784k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     ' -P 2ab 2b'
_cod_original_sg_symbol_H-M      ' Pban'
_cod_database_code               7201086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z'
'x-1/2, -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
Cu1 Cu 0.7500 0.7500 1.0000 0.0359(4) Uani 1 4 d S . .
N1 N 0.8559(3) 0.7420(5) 0.8708(3) 0.0351(10) Uani 1 1 d . . .
N2 N 0.9424(3) 0.6584(6) 0.7144(4) 0.0389(11) Uani 0.50 1 d P . .
N100 N 1.0007(4) 0.7607(7) 0.7731(4) 0.0508(14) Uani 0.50 1 d P . .
O1 O 0.7500 0.4666(7) 1.0000 0.079(2) Uani 1 2 d S . .
H1A H 0.7468 0.4350 0.9305 0.119 Uiso 0.50 1 d PR . .
Cl1 Cl 0.7500 0.2500 0.22935(19) 0.0567(6) Uani 1 2 d S . .
C1 C 0.8550(4) 0.6484(6) 0.7751(4) 0.0406(12) Uani 1 1 d . . .
H1 H 0.8016 0.5851 0.7536 0.049 Uiso 1 1 d R . .
C2 C 0.9454(4) 0.8121(7) 0.8674(5) 0.0498(14) Uani 1 1 d . . .
H2 H 0.9667 0.8860 0.9225 0.060 Uiso 1 1 d R . .
C3 C 1.0007(4) 0.7607(7) 0.7731(4) 0.0508(14) Uani 0.50 1 d P . .
H3 H 1.0609 0.7878 0.7548 0.061 Uiso 0.50 1 d PR . .
C4 C 0.9724(4) 0.5783(7) 0.6047(4) 0.0415(13) Uani 1 1 d . . .
C5 C 1.0719(4) 0.5657(8) 0.5728(5) 0.0567(16) Uani 1 1 d . . .
H5 H 1.1211 0.6092 0.6216 0.068 Uiso 1 1 d R . .
C6 C 0.9014(4) 0.5118(8) 0.5314(5) 0.0585(17) Uani 1 1 d . . .
H6 H 0.8340 0.5189 0.5526 0.070 Uiso 1 1 d R . .
C100 C 0.9424(3) 0.6584(6) 0.7144(4) 0.0389(11) Uani 0.50 1 d P . .
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
Cu1 0.0395(7) 0.0464(8) 0.0220(6) 0.000 0.000 0.000
N1 0.035(2) 0.045(2) 0.026(2) -0.0020(19) 0.0035(17) -0.002(2)
N2 0.036(2) 0.046(3) 0.035(2) 0.004(2) 0.0026(19) -0.002(2)
N100 0.041(3) 0.073(4) 0.039(3) -0.001(3) 0.004(2) -0.020(3)
O1 0.149(7) 0.044(3) 0.044(3) 0.000 0.019(4) 0.000
Cl1 0.0653(14) 0.0597(13) 0.0453(11) 0.000 0.000 -0.0070(11)
C1 0.035(3) 0.047(3) 0.040(3) -0.003(2) 0.005(2) -0.005(2)
C2 0.054(3) 0.064(4) 0.031(3) -0.005(3) -0.001(2) -0.018(3)
C3 0.041(3) 0.073(4) 0.039(3) -0.001(3) 0.004(2) -0.020(3)
C4 0.037(3) 0.049(3) 0.038(3) 0.006(2) -0.001(2) -0.002(3)
C5 0.039(3) 0.082(5) 0.050(3) -0.011(3) -0.002(3) -0.009(3)
C6 0.032(3) 0.089(5) 0.054(3) -0.010(3) 0.005(3) -0.002(3)
C100 0.036(2) 0.046(3) 0.035(2) 0.004(2) 0.0026(19) -0.002(2)
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'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 N1 176.1(2) 2_665 3_567 ?
N1 Cu1 N1 89.2(2) 2_665 . ?
N1 Cu1 N1 91.0(2) 3_567 . ?
N1 Cu1 N1 91.0(2) 2_665 4_657 ?
N1 Cu1 N1 89.2(2) 3_567 4_657 ?
N1 Cu1 N1 176.1(2) . 4_657 ?
N1 Cu1 O1 91.96(12) 2_665 . ?
N1 Cu1 O1 91.96(12) 3_567 . ?
N1 Cu1 O1 88.04(12) . . ?
N1 Cu1 O1 88.04(12) 4_657 . ?
C1 N1 C2 105.1(4) . . ?
C1 N1 Cu1 125.5(3) . . ?
C2 N1 Cu1 129.0(3) . . ?
N100 N2 C1 107.4(4) . . ?
N100 N2 C4 124.0(4) . . ?
C1 N2 C4 128.6(5) . . ?
N2 N100 C2 106.1(5) . . ?
N2 N100 H3 127.1 . . ?
C2 N100 H3 126.8 . . ?
N1 C1 N2 110.5(4) . . ?
N1 C1 H1 124.7 . . ?
N2 C1 H1 124.8 . . ?
N1 C2 N100 110.9(5) . . ?
N1 C2 H2 124.4 . . ?
N100 C2 H2 124.7 . . ?
C6 C4 C5 118.5(5) . . ?
C6 C4 N2 120.3(5) . . ?
C5 C4 N2 121.1(5) . . ?
C4 C5 C6 120.1(5) . 5_766 ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 120.1 5_766 . ?
C4 C6 C5 121.4(5) . 5_766 ?
C4 C6 H6 119.1 . . ?
C5 C6 H6 119.5 5_766 . ?
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
Cu1 N1 2.014(4) 2_665 ?
Cu1 N1 2.014(4) 3_567 ?
Cu1 N1 2.014(4) . ?
Cu1 N1 2.014(4) 4_657 ?
Cu1 O1 2.455(6) . ?
N1 C1 1.336(6) . ?
N1 C2 1.339(7) . ?
N2 N100 1.346(7) . ?
N2 C1 1.349(6) . ?
N2 C4 1.457(7) . ?
N100 C2 1.356(7) . ?
N100 H3 0.8600 . ?
O1 H1A 0.8200 . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C4 C6 1.375(8) . ?
C4 C5 1.377(7) . ?
C5 C6 1.384(8) 5_766 ?
C5 H5 0.9300 . ?
C6 C5 1.384(8) 5_766 ?
C6 H6 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 N1 C1 -48.2(4) 2_665 . . . ?
N1 Cu1 N1 C1 135.8(5) 3_567 . . . ?
N1 Cu1 N1 C1 43.8(4) 4_657 . . . ?
N1 Cu1 N1 C2 140.3(5) 2_665 . . . ?
N1 Cu1 N1 C2 -35.8(4) 3_567 . . . ?
N1 Cu1 N1 C2 -127.7(5) 4_657 . . . ?
C1 N2 N100 C2 -1.1(6) . . . . ?
C4 N2 N100 C2 178.3(5) . . . . ?
C2 N1 C1 N2 0.8(6) . . . . ?
Cu1 N1 C1 N2 -172.4(3) . . . . ?
N100 N2 C1 N1 0.2(6) . . . . ?
C4 N2 C1 N1 -179.1(5) . . . . ?
C1 N1 C2 N100 -1.5(6) . . . . ?
Cu1 N1 C2 N100 171.4(4) . . . . ?
N2 N100 C2 N1 1.6(7) . . . . ?
N100 N2 C4 C6 -161.1(6) . . . . ?
C1 N2 C4 C6 18.1(9) . . . . ?
N100 N2 C4 C5 19.7(8) . . . . ?
C1 N2 C4 C5 -161.1(6) . . . . ?
C6 C4 C5 C6 0.4(10) . . . 5_766 ?
N2 C4 C5 C6 179.6(6) . . . 5_766 ?
C5 C4 C6 C5 -0.4(11) . . . 5_766 ?
N2 C4 C6 C5 -179.6(6) . . . 5_766 ?
