#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179809 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/05/7010593.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_7010593
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            'C32 H26 Cu2 N4 O18'
_chemical_formula_weight         881.65
_chemical_name_systematic
; 
tetrakis(4-nitrobenzoato)diethanolcopper(II)
;
_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                93.982(2)
_cell_angle_beta                 103.863(2)
_cell_angle_gamma                94.956(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6724(8)
_cell_length_b                   11.1582(14)
_cell_length_c                   12.5549(16)
_cell_measurement_reflns_used    2226
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.68
_cell_volume                     900.18(19)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5247
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%
;
Neglible as determined from a repetition of the first
50 frames at the end of the experiment
;
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.8327
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0656
_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)+(0.0732P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                2226
_reflns_number_total             3762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100734n.txt
_cod_data_source_block           tetrakis(p-nitrobenzoato)diethanolcopper(II)
_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               7010593
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 0.15815(9) 0.06314(6) -0.02008(5) 0.0327(2) Uani 1 1 d . . .
O12 O 0.1969(6) -0.0870(4) -0.0997(3) 0.0522(11) Uani 1 1 d . . .
O11 O -0.0761(6) -0.1942(4) -0.0675(3) 0.0539(11) Uani 1 1 d . . .
O13 O 0.0486(11) -0.6545(5) -0.4330(5) 0.110(2) Uani 1 1 d . . .
O14 O 0.3459(11) -0.5726(6) -0.4275(6) 0.128(3) Uani 1 1 d . . .
O22 O 0.3123(5) 0.0055(4) 0.1165(3) 0.0494(11) Uani 1 1 d . . .
O21 O 0.0413(5) -0.0997(4) 0.1529(3) 0.0535(11) Uani 1 1 d . . .
O23 O 0.6664(7) -0.2115(5) 0.6490(4) 0.0727(15) Uani 1 1 d . . .
O24 O 0.9290(7) -0.1249(4) 0.6050(4) 0.0696(14) Uani 1 1 d . . .
O31 O 0.4161(5) 0.1745(3) -0.0488(3) 0.0426(9) Uani 1 1 d . . .
N11 N 0.1855(12) -0.5754(5) -0.3992(5) 0.0735(18) Uani 1 1 d . . .
N21 N 0.7465(7) -0.1611(4) 0.5845(4) 0.0446(12) Uani 1 1 d . . .
C11 C 0.0731(8) -0.1817(5) -0.1116(4) 0.0377(13) Uani 1 1 d . . .
C12 C 0.1075(8) -0.2873(5) -0.1834(4) 0.0351(12) Uani 1 1 d . . .
C13 C -0.0385(9) -0.3854(6) -0.2114(5) 0.0521(16) Uani 1 1 d . . .
H23 H -0.1549 -0.3880 -0.1827 0.063 Uiso 1 1 calc R . .
C14 C -0.0143(10) -0.4805(6) -0.2820(6) 0.0607(18) Uani 1 1 d . . .
H24 H -0.1141 -0.5470 -0.3017 0.073 Uiso 1 1 calc R . .
C15 C 0.1609(10) -0.4755(6) -0.3230(5) 0.0515(15) Uani 1 1 d . . .
C16 C 0.3094(10) -0.3781(5) -0.2942(5) 0.0510(16) Uani 1 1 d . . .
H26 H 0.4276 -0.3765 -0.3213 0.061 Uiso 1 1 calc R . .
C17 C 0.2830(8) -0.2830(5) -0.2254(5) 0.0450(14) Uani 1 1 d . . .
H17 H 0.3817 -0.2159 -0.2068 0.054 Uiso 1 1 calc R . .
C21 C 0.2292(8) -0.0582(5) 0.1755(4) 0.0336(12) Uani 1 1 d . . .
C22 C 0.3650(7) -0.0882(5) 0.2813(4) 0.0336(12) Uani 1 1 d . . .
C23 C 0.5771(8) -0.0518(5) 0.3067(4) 0.0389(13) Uani 1 1 d . . .
H43 H 0.6349 -0.0095 0.2581 0.047 Uiso 1 1 calc R . .
C24 C 0.7013(8) -0.0795(5) 0.4055(4) 0.0422(14) Uani 1 1 d . . .
H44 H 0.8437 -0.0573 0.4230 0.051 Uiso 1 1 calc R . .
C25 C 0.6137(8) -0.1391(5) 0.4765(4) 0.0361(12) Uani 1 1 d . . .
C26 C 0.4047(8) -0.1773(6) 0.4539(5) 0.0445(14) Uani 1 1 d . . .
H46 H 0.3483 -0.2192 0.5032 0.053 Uiso 1 1 calc R . .
C27 C 0.2817(8) -0.1505(5) 0.3539(4) 0.0416(14) Uani 1 1 d . . .
H47 H 0.1400 -0.1753 0.3360 0.050 Uiso 1 1 calc R . .
C31 C 0.4007(14) 0.2930(8) -0.0820(9) 0.112(4) Uani 1 1 d . . .
H53A H 0.2914 0.2874 -0.1494 0.135 Uiso 1 1 calc R . .
H53B H 0.3544 0.3401 -0.0263 0.135 Uiso 1 1 calc R . .
C32 C 0.5747(16) 0.3593(8) -0.1006(9) 0.126(4) Uani 1 1 d . . .
H54A H 0.5388 0.4369 -0.1227 0.189 Uiso 1 1 calc R . .
H54B H 0.6209 0.3166 -0.1578 0.189 Uiso 1 1 calc R . .
H54C H 0.6838 0.3699 -0.0341 0.189 Uiso 1 1 calc R . .
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
O22 Cu1 O12 88.70(18) . . ?
O22 Cu1 O21 168.85(15) . 2 ?
O12 Cu1 O21 89.14(18) . 2 ?
O22 Cu1 O11 89.26(18) . 2 ?
O12 Cu1 O11 168.87(15) . 2 ?
O21 Cu1 O11 90.75(19) 2 2 ?
O22 Cu1 O31 96.03(15) . . ?
O12 Cu1 O31 97.86(15) . . ?
O21 Cu1 O31 95.09(15) 2 . ?
O11 Cu1 O31 93.23(15) 2 . ?
O22 Cu1 Cu1 83.92(11) . 2 ?
O12 Cu1 Cu1 84.82(11) . 2 ?
O21 Cu1 Cu1 84.99(11) 2 2 ?
O11 Cu1 Cu1 84.08(11) 2 2 ?
O31 Cu1 Cu1 177.31(12) . 2 ?
C11 O12 Cu1 122.6(4) . . ?
C11 O11 Cu1 123.5(4) . 2 ?
C21 O22 Cu1 123.5(3) . . ?
C21 O21 Cu1 122.1(3) . 2 ?
C31 O31 Cu1 123.0(4) . . ?
O13 N11 O14 122.0(7) . . ?
O13 N11 C15 120.4(7) . . ?
O14 N11 C15 117.6(7) . . ?
O24 N21 O23 123.4(5) . . ?
O24 N21 C25 117.9(5) . . ?
O23 N21 C25 118.7(5) . . ?
O11 C11 O12 124.7(5) . . ?
O11 C11 C12 117.6(5) . . ?
O12 C11 C12 117.7(5) . . ?
C13 C12 C17 120.2(5) . . ?
C13 C12 C11 119.7(5) . . ?
C17 C12 C11 120.1(5) . . ?
C12 C13 C14 120.4(5) . . ?
C13 C14 C15 119.0(6) . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 N11 119.9(6) . . ?
C14 C15 N11 119.1(6) . . ?
C15 C16 C17 119.8(6) . . ?
C16 C17 C12 119.7(5) . . ?
O22 C21 O21 125.3(5) . . ?
O22 C21 C22 117.3(4) . . ?
O21 C21 C22 117.4(4) . . ?
C27 C22 C23 119.8(5) . . ?
C27 C22 C21 120.5(5) . . ?
C23 C22 C21 119.7(4) . . ?
C24 C23 C22 119.1(5) . . ?
C25 C24 C23 119.7(5) . . ?
C24 C25 C26 122.9(5) . . ?
C24 C25 N21 118.9(5) . . ?
C26 C25 N21 118.2(5) . . ?
C25 C26 C27 117.1(5) . . ?
C22 C27 C26 121.4(5) . . ?
C32 C31 O31 119.7(7) . . ?
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 O22 1.958(4) . ?
Cu1 O12 1.959(4) . ?
Cu1 O21 1.960(4) 2 ?
Cu1 O11 1.963(4) 2 ?
Cu1 O31 2.151(3) . ?
Cu1 Cu1 2.6055(12) 2 ?
O12 C11 1.261(6) . ?
O11 C11 1.252(6) . ?
O11 Cu1 1.963(4) 2 ?
O13 N11 1.190(8) . ?
O14 N11 1.204(8) . ?
O22 C21 1.251(6) . ?
O21 C21 1.256(6) . ?
O21 Cu1 1.960(4) 2 ?
O23 N21 1.215(6) . ?
O24 N21 1.210(6) . ?
O31 C31 1.418(8) . ?
N11 C15 1.464(8) . ?
N21 C25 1.481(6) . ?
C11 C12 1.501(7) . ?
C12 C13 1.367(7) . ?
C12 C17 1.393(7) . ?
C13 C14 1.381(8) . ?
C14 C15 1.384(8) . ?
C15 C16 1.371(8) . ?
C16 C17 1.372(8) . ?
C21 C22 1.494(6) . ?
C22 C27 1.375(7) . ?
C22 C23 1.391(7) . ?
C23 C24 1.388(7) . ?
C24 C25 1.357(7) . ?
C25 C26 1.377(7) . ?
C26 C27 1.392(7) . ?
C31 C32 1.398(11) . ?
