#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179809 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/05/7010592.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_7010592
loop_
_publ_author_name
'Kristiansson, Olof'
'Tergenius, Lars-Erik'
_publ_section_title
;
 Structure and host--guest properties of the nanoporous
 diaquatetrakis( p-nitrobenzoato)dicopper(II) framework
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1415
_journal_paper_doi               10.1039/b100734n
_journal_year                    2001
_chemical_formula_sum            'C31 H26 Cu2 N4 O19'
_chemical_formula_weight         885.64
_chemical_name_systematic
; 
tetrakis(4-nitrobenzoato)diaquacopper(II) acetone solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.657(2)
_cell_angle_beta                 104.520(2)
_cell_angle_gamma                97.283(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7335(9)
_cell_length_b                   11.9248(15)
_cell_length_c                   12.4536(16)
_cell_measurement_reflns_used    2523
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.78
_cell_volume                     931.3(2)
_computing_cell_refinement       'Bruker SMART and SAINT (1998)'
_computing_data_collection       'Bruker SMART (1998)'
_computing_data_reduction        'Bruker SAINT (1998)'
_computing_molecular_graphics    'Bruker SHELXTL (1998)'
_computing_publication_material  'Bruker SHELXTL (1998)'
_computing_structure_refinement  'Bruker SHELXTL (1998)'
_computing_structure_solution    'Bruker SHELXTL (1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       '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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5556
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%
;
Neglible as determined from a repetition of the first
50 frames at the end of the experiment
;
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.7490
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0033(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0574
_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)+(0.0616P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                2523
_reflns_number_total             3957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100734n.txt
_cod_data_source_block
tetrakis(p-nitrobenzoato)diaquacopper(II)acetonesolvate
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_H-M      P-1
_cod_database_code               7010592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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 -0.16511(8) -0.06221(5) 0.01006(5) 0.02889(19) Uani 1 1 d . . .
O11 O 0.1065(5) 0.1855(3) 0.1014(3) 0.0426(8) Uani 1 1 d . . .
O12 O -0.1794(5) 0.0808(3) 0.1168(3) 0.0430(8) Uani 1 1 d . . .
O13 O -0.0805(8) 0.6721(4) 0.4309(5) 0.1004(18) Uani 1 1 d . . .
O14 O -0.3691(9) 0.5772(4) 0.4296(5) 0.113(2) Uani 1 1 d . . .
N11 N -0.2043(9) 0.5826(4) 0.4071(5) 0.0676(14) Uani 1 1 d . . .
C11 C -0.0468(7) 0.1734(4) 0.1413(4) 0.0337(10) Uani 1 1 d . . .
C12 C -0.0789(7) 0.2775(4) 0.2196(4) 0.0366(11) Uani 1 1 d . . .
C13 C 0.0630(8) 0.3808(4) 0.2509(4) 0.0488(13) Uani 1 1 d . . .
H13 H 0.1844 0.3835 0.2280 0.059 Uiso 1 1 calc R . .
C14 C 0.0270(9) 0.4800(5) 0.3155(5) 0.0539(14) Uani 1 1 d . . .
H14 H 0.1237 0.5493 0.3378 0.065 Uiso 1 1 calc R . .
C15 C -0.1562(9) 0.4740(4) 0.3463(5) 0.0472(13) Uani 1 1 d . . .
C16 C -0.2945(9) 0.3729(4) 0.3217(5) 0.0522(14) Uani 1 1 d . . .
H16 H -0.4136 0.3705 0.3468 0.063 Uiso 1 1 calc R . .
C17 C -0.2544(8) 0.2734(4) 0.2583(4) 0.0445(13) Uani 1 1 d . . .
H17 H -0.3465 0.2031 0.2414 0.053 Uiso 1 1 calc R . .
O21 O 0.3100(5) -0.0002(3) 0.1167(3) 0.0424(8) Uani 1 1 d . . .
O22 O 0.0269(5) -0.1036(3) 0.1363(3) 0.0442(8) Uani 1 1 d . . .
O23 O 0.9105(6) -0.1095(3) 0.6012(3) 0.0612(10) Uani 1 1 d . . .
O24 O 0.6401(7) -0.2004(3) 0.6288(3) 0.0625(11) Uani 1 1 d . . .
N21 N 0.7245(7) -0.1500(3) 0.5725(3) 0.0424(10) Uani 1 1 d . . .
C21 C 0.2182(7) -0.0637(4) 0.1661(4) 0.0344(10) Uani 1 1 d . . .
C22 C 0.3510(7) -0.0932(4) 0.2683(4) 0.0315(10) Uani 1 1 d . . .
C23 C 0.5668(7) -0.0601(4) 0.2991(4) 0.0386(11) Uani 1 1 d . . .
H23 H 0.6290 -0.0238 0.2532 0.046 Uiso 1 1 calc R . .
C24 C 0.6896(8) -0.0806(4) 0.3971(4) 0.0406(12) Uani 1 1 d . . .
H24 H 0.8339 -0.0572 0.4184 0.049 Uiso 1 1 calc R . .
C25 C 0.5951(7) -0.1361(4) 0.4627(4) 0.0362(11) Uani 1 1 d . . .
C26 C 0.3818(8) -0.1718(4) 0.4331(4) 0.0417(12) Uani 1 1 d . . .
H26 H 0.3207 -0.2093 0.4787 0.050 Uiso 1 1 calc R . .
C27 C 0.2605(7) -0.1510(4) 0.3351(4) 0.0391(11) Uani 1 1 d . . .
H27 H 0.1165 -0.1761 0.3134 0.047 Uiso 1 1 calc R . .
O31 O -0.4432(6) -0.1652(4) 0.0180(4) 0.0505(9) Uani 1 1 d D . .
H31A H -0.447(13) -0.211(5) -0.040(4) 0.14(4) Uiso 1 1 d D . .
H31B H -0.561(5) -0.159(7) 0.016(7) 0.12(3) Uiso 1 1 d D . .
O41 O 0.521(3) 0.4164(12) 0.0676(17) 0.239(13) Uani 0.50 1 d PD . .
C43 C 0.359(3) 0.4527(16) 0.0643(16) 0.194(18) Uani 0.50 1 d PD . .
C41 C 0.181(3) 0.4125(14) -0.0466(18) 0.232(16) Uani 0.50 1 d PD . .
H41A H 0.2043 0.3437 -0.0933 0.347 Uiso 0.50 1 calc PR . .
H41B H 0.1760 0.4731 -0.0870 0.347 Uiso 0.50 1 calc PR . .
H41C H 0.0512 0.3955 -0.0292 0.347 Uiso 0.50 1 calc PR . .
C42 C 0.382(5) 0.5866(13) 0.111(2) 0.32(2) Uani 0.50 1 d PD . .
H42A H 0.5237 0.6193 0.1542 0.476 Uiso 0.50 1 calc PR . .
H42B H 0.2918 0.6009 0.1590 0.476 Uiso 0.50 1 calc PR . .
H42C H 0.3429 0.6222 0.0479 0.476 Uiso 0.50 1 calc PR . .
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
_geom_angle_publ_flag
O11 Cu1 O22 90.87(14) 2 . ?
O11 Cu1 O12 168.89(13) 2 . ?
O22 Cu1 O12 89.48(14) . . ?
O11 Cu1 O21 89.25(14) 2 2 ?
O22 Cu1 O21 168.88(13) . 2 ?
O12 Cu1 O21 88.28(14) . 2 ?
O11 Cu1 O31 94.58(16) 2 . ?
O22 Cu1 O31 96.42(15) . . ?
O12 Cu1 O31 96.42(15) . . ?
O21 Cu1 O31 94.65(15) 2 . ?
O11 Cu1 Cu1 84.10(9) 2 2 ?
O22 Cu1 Cu1 86.03(10) . 2 ?
O12 Cu1 Cu1 84.84(10) . 2 ?
O21 Cu1 Cu1 82.92(10) 2 2 ?
O31 Cu1 Cu1 177.25(13) . 2 ?
C11 O11 Cu1 123.8(3) . 2 ?
C11 O12 Cu1 122.5(3) . . ?
O13 N11 O14 122.8(5) . . ?
O13 N11 C15 119.3(5) . . ?
O14 N11 C15 117.9(5) . . ?
O11 C11 O12 124.7(4) . . ?
O11 C11 C12 117.6(4) . . ?
O12 C11 C12 117.6(4) . . ?
C13 C12 C17 119.0(4) . . ?
C13 C12 C11 120.2(4) . . ?
C17 C12 C11 120.7(4) . . ?
C14 C13 C12 120.8(5) . . ?
C13 C14 C15 118.3(5) . . ?
C16 C15 C14 122.5(5) . . ?
C16 C15 N11 119.0(5) . . ?
C14 C15 N11 118.5(5) . . ?
C15 C16 C17 118.4(5) . . ?
C12 C17 C16 120.8(5) . . ?
C21 O21 Cu1 124.1(3) . 2 ?
C21 O22 Cu1 121.4(3) . . ?
O24 N21 O23 123.6(4) . . ?
O24 N21 C25 118.4(4) . . ?
O23 N21 C25 118.0(4) . . ?
O22 C21 O21 125.3(4) . . ?
O22 C21 C22 117.8(4) . . ?
O21 C21 C22 116.8(4) . . ?
C27 C22 C23 119.2(4) . . ?
C27 C22 C21 120.5(4) . . ?
C23 C22 C21 120.3(4) . . ?
C24 C23 C22 120.6(4) . . ?
C25 C24 C23 118.8(4) . . ?
C24 C25 C26 121.8(4) . . ?
C24 C25 N21 119.0(4) . . ?
C26 C25 N21 119.1(4) . . ?
C27 C26 C25 119.0(4) . . ?
C26 C27 C22 120.5(4) . . ?
O41 C43 C41 118.4(16) . . ?
O41 C43 C42 116.1(16) . . ?
C41 C43 C42 108.8(15) . . ?
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 O11 1.960(3) 2 ?
Cu1 O22 1.960(3) . ?
Cu1 O12 1.969(3) . ?
Cu1 O21 1.970(3) 2 ?
Cu1 O31 2.141(4) . ?
Cu1 Cu1 2.6080(11) 2 ?
O11 C11 1.258(5) . ?
O11 Cu1 1.960(3) 2 ?
O12 C11 1.259(5) . ?
O13 N11 1.201(6) . ?
O14 N11 1.208(6) . ?
N11 C15 1.479(6) . ?
C11 C12 1.490(6) . ?
C12 C13 1.380(6) . ?
C12 C17 1.382(6) . ?
C13 C14 1.375(6) . ?
C14 C15 1.379(7) . ?
C15 C16 1.355(7) . ?
C16 C17 1.383(6) . ?
O21 C21 1.263(5) . ?
O21 Cu1 1.970(3) 2 ?
O22 C21 1.247(5) . ?
O23 N21 1.218(5) . ?
O24 N21 1.209(5) . ?
N21 C25 1.478(6) . ?
C21 C22 1.495(6) . ?
C22 C27 1.385(6) . ?
C22 C23 1.388(6) . ?
C23 C24 1.377(6) . ?
C24 C25 1.372(6) . ?
C25 C26 1.377(7) . ?
C26 C27 1.375(6) . ?
O41 C43 1.219(16) . ?
C43 C41 1.526(17) . ?
C43 C42 1.559(16) . ?
