#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:24:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179577 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/42/4504238.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_4504238
loop_
_publ_author_name
'Chen, Wen-Xian'
'Wu, Shu-Ting'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Construction of a Three-fold Parallel Interpenetration Network and
 Bilayer Structure Based on Copper(II) and Trimesic Acid
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1171
_journal_paper_doi               10.1021/cg070119k
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C18 H24 Cu4 N4 O16'
_chemical_formula_weight         806.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 126.100(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.887(4)
_cell_length_b                   10.761(2)
_cell_length_c                   14.488(3)
_cell_measurement_reflns_used    5051
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.328
_cell_measurement_theta_min      2.316
_cell_volume                     2379.2(8)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6227
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_T_max  0.5312
_exptl_absorpt_correction_T_min  0.3399
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0421P)²+4.3808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                2223
_reflns_number_total             2312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070119ksi20070202_091631.cif
_cod_data_source_block           complex2
_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 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2379.1(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4504238
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cu1 Cu 0.006739(17) 0.01783(3) 0.10958(2) 0.01016(11) Uani 1 1 d .
Cu2 Cu 0.155280(17) -0.16480(3) 0.10315(2) 0.01054(11) Uani 1 1 d .
N1 N 0.22921(15) -0.3160(2) 0.1562(2) 0.0163(4) Uani 1 1 d .
H1 H 0.277(2) -0.291(3) 0.198(3) 0.019(8) Uiso 1 1 d .
H2 H 0.219(3) -0.357(4) 0.190(4) 0.053(14) Uiso 1 1 d .
N2 N 0.09993(15) 0.0087(2) 0.2775(2) 0.0140(4) Uani 1 1 d .
H6 H 0.091(2) -0.048(3) 0.307(3) 0.023(8) Uiso 1 1 d .
H5 H 0.144(2) -0.008(3) 0.285(3) 0.022(9) Uiso 1 1 d .
O3W O 0.25635(12) -0.13409(18) 0.32237(16) 0.0213(4) Uani 1 1 d .
H3WA H 0.3050 -0.0987 0.3486 0.026 Uiso 1 1 d R
H3WB H 0.2621 -0.1971 0.3616 0.026 Uiso 1 1 d R
C1 C -0.03562(15) 0.6272(2) 0.10960(18) 0.0098(4) Uani 1 1 d .
C2 C -0.11354(15) 0.6265(2) 0.09965(19) 0.0101(4) Uani 1 1 d .
H2A H -0.1412 0.7025 0.0946 0.012 Uiso 1 1 calc R
C3 C -0.15052(15) 0.5144(2) 0.0971(2) 0.0107(5) Uani 1 1 d .
C4 C -0.10991(15) 0.4040(2) 0.10437(19) 0.0098(4) Uani 1 1 d .
H4A H -0.1360 0.3271 0.1013 0.012 Uiso 1 1 calc R
C5 C -0.03149(15) 0.4045(2) 0.11602(19) 0.0100(4) Uani 1 1 d .
C6 C 0.00527(15) 0.5163(2) 0.11852(19) 0.0104(5) Uani 1 1 d .
H9A H 0.0589 0.5173 0.1264 0.012 Uiso 1 1 calc R
C7 C 0.00672(14) 0.7470(2) 0.11572(19) 0.0116(5) Uani 1 1 d .
C8 C -0.23149(16) 0.5092(2) 0.0935(2) 0.0116(5) Uani 1 1 d .
C9 C 0.01408(15) 0.2840(2) 0.12986(19) 0.0106(5) Uani 1 1 d .
O1 O 0.07616(11) 0.73914(16) 0.12297(15) 0.0144(4) Uani 1 1 d .
O2 O -0.02950(11) 0.84508(15) 0.11461(15) 0.0126(3) Uani 1 1 d .
O3 O -0.25780(11) 0.60296(16) 0.11494(16) 0.0173(4) Uani 1 1 d .
O4 O -0.26770(11) 0.40267(16) 0.06767(15) 0.0157(4) Uani 1 1 d .
O5 O -0.03145(11) 0.18697(15) 0.11128(15) 0.0126(3) Uani 1 1 d .
O6 O 0.09002(11) 0.28393(16) 0.15797(15) 0.0152(4) Uani 1 1 d .
O7 O 0.08771(11) -0.01502(15) 0.05567(14) 0.0103(3) Uani 1 1 d .
H7A H 0.1217 0.0468 0.0744 0.012 Uiso 1 1 d R
H4 H 0.107(2) 0.072(4) 0.315(3) 0.030(9) Uiso 1 1 d .
H3 H 0.219(3) -0.357(4) 0.106(4) 0.042(12) Uiso 1 1 d .
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'
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
O5 Cu1 O7 87.32(7) . 5
O5 Cu1 N2 95.57(8) . .
O7 Cu1 N2 176.02(8) 5 .
O5 Cu1 O2 136.56(7) . 1_545
O7 Cu1 O2 86.89(7) 5 1_545
N2 Cu1 O2 89.13(8) . 1_545
O5 Cu1 O7 120.67(7) . .
O7 Cu1 O7 83.27(7) 5 .
N2 Cu1 O7 97.56(9) . .
O2 Cu1 O7 101.28(6) 1_545 .
O5 Cu1 Cu1 108.85(5) . 5
O7 Cu1 Cu1 43.46(5) 5 5
N2 Cu1 Cu1 137.24(7) . 5
O2 Cu1 Cu1 95.77(5) 1_545 5
O7 Cu1 Cu1 39.81(5) . 5
O7 Cu2 O4 91.99(7) . 3_545
O7 Cu2 O1 95.26(7) . 1_545
O4 Cu2 O1 169.18(7) 3_545 1_545
O7 Cu2 N1 177.84(9) . .
O4 Cu2 N1 86.74(9) 3_545 .
O1 Cu2 N1 86.24(9) 1_545 .
C6 C1 C2 120.1(2) . .
C6 C1 C7 119.3(2) . .
C2 C1 C7 120.6(2) . .
C3 C2 C1 119.6(2) . .
C2 C3 C4 119.9(2) . .
C2 C3 C8 121.5(2) . .
C4 C3 C8 118.6(2) . .
C3 C4 C5 120.6(2) . .
C6 C5 C4 119.4(2) . .
C6 C5 C9 120.6(2) . .
C4 C5 C9 119.9(2) . .
C5 C6 C1 120.3(2) . .
O2 C7 O1 126.4(2) . .
O2 C7 C1 117.2(2) . .
O1 C7 C1 116.4(2) . .
O3 C8 O4 125.4(2) . .
O3 C8 C3 120.7(2) . .
O4 C8 C3 113.8(2) . .
O6 C9 O5 125.0(2) . .
O6 C9 C5 120.4(2) . .
O5 C9 C5 114.6(2) . .
C7 O1 Cu2 142.79(16) . 1_565
C7 O2 Cu1 126.05(15) . 1_565
C8 O4 Cu2 127.89(16) . 3_455
C9 O5 Cu1 123.66(15) . .
Cu2 O7 Cu1 110.99(8) . 5
Cu2 O7 Cu1 118.79(8) . .
Cu1 O7 Cu1 96.73(7) 5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.9634(17) .
Cu1 O7 1.9703(17) 5
Cu1 N2 1.995(2) .
Cu1 O2 1.9970(17) 1_545
Cu1 O7 2.1168(17) .
Cu1 Cu1 3.0563(8) 5
Cu2 O7 1.9145(16) .
Cu2 O4 1.9465(17) 3_545
Cu2 O1 1.9722(16) 1_545
Cu2 N1 1.980(2) .
C1 C6 1.386(3) .
C1 C2 1.392(3) .
C1 C7 1.492(3) .
C2 C3 1.383(3) .
C3 C4 1.385(3) .
C3 C8 1.500(3) .
C4 C5 1.388(3) .
C5 C6 1.379(3) .
C5 C9 1.502(3) .
C7 O2 1.253(3) .
C7 O1 1.255(3) .
C8 O3 1.242(3) .
C8 O4 1.273(3) .
C9 O6 1.239(3) .
C9 O5 1.277(3) .
O1 Cu2 1.9722(16) 1_565
O2 Cu1 1.9970(17) 1_565
O4 Cu2 1.9465(17) 3_455
O7 Cu1 1.9703(17) 5
