#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:31:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180143 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/40/7104055.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_7104055
loop_
_publ_author_name
'Rather, Beth'
'Zaworotko, Michael J'
_publ_section_title
;
 A 3D metal-organic network, [Cu2(glutarate)2(4,4'-bipyridine)], that
 exhibits single-crystal to single-crystal dehydration and rehydration.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              830
_journal_page_last               831
_journal_paper_doi               10.1039/b301219k
_journal_year                    2003
_chemical_formula_moiety         '(C20 H20 Cu2 N2 O8)n,3n(H2 O1)'
_chemical_formula_sum            'C20 H26 Cu2 N2 O11'
_chemical_formula_weight         597.51
_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                 100.314(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.191(2)
_cell_length_b                   13.1900(13)
_cell_length_c                   8.5212(9)
_cell_measurement_reflns_used    3966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.90
_cell_volume                     2343.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7149
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8428
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamondoid
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0376
_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)+(0.0422P)²+7.3782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                2293
_reflns_number_total             2670
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7113564
_cod_data_source_file            b301219k.txt
_cod_data_source_block           compound1a
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7104055
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.302578(15) 0.29418(2) 0.07530(4) 0.00904(12) Uani 1 1 d . . .
N1 N 0.38018(11) 0.37120(18) 0.2280(3) 0.0128(5) Uani 1 1 d . . .
O1 O 0.33309(9) 0.15576(14) 0.1327(2) 0.0154(4) Uani 1 1 d . . .
O2 O 0.24287(10) 0.08145(15) 0.0105(3) 0.0178(5) Uani 1 1 d . . .
O3 O 0.24736(10) -0.20910(15) 0.2504(2) 0.0152(4) Uani 1 1 d . . .
O4 O 0.33894(10) -0.27626(16) 0.3790(2) 0.0185(5) Uani 1 1 d . . .
C1 C 0.29801(13) 0.0793(2) 0.0937(3) 0.0107(5) Uani 1 1 d . . .
C2 C 0.32452(14) -0.0221(2) 0.1578(3) 0.0134(6) Uani 1 1 d . . .
H2A H 0.3050 -0.0398 0.2515 0.016 Uiso 1 1 calc R . .
H2B H 0.3713 -0.0150 0.1952 0.016 Uiso 1 1 calc R . .
C3 C 0.31291(14) -0.1096(2) 0.0384(3) 0.0128(5) Uani 1 1 d . . .
H3A H 0.3358 -0.0959 -0.0511 0.015 Uiso 1 1 calc R . .
H3B H 0.2665 -0.1145 -0.0058 0.015 Uiso 1 1 calc R . .
C4 C 0.33629(14) -0.2106(2) 0.1173(3) 0.0134(5) Uani 1 1 d . . .
H4A H 0.3265 -0.2658 0.0380 0.016 Uiso 1 1 calc R . .
H4B H 0.3834 -0.2078 0.1520 0.016 Uiso 1 1 calc R . .
C5 C 0.30516(14) -0.23412(19) 0.2597(3) 0.0112(5) Uani 1 1 d . . .
C6 C 0.38065(15) 0.4719(2) 0.2398(4) 0.0250(7) Uani 1 1 d . . .
H6 H 0.3482 0.5093 0.1728 0.030 Uiso 1 1 calc R . .
C7 C 0.42627(16) 0.5243(2) 0.3453(5) 0.0300(8) Uani 1 1 d . . .
H7 H 0.4243 0.5962 0.3500 0.036 Uiso 1 1 calc R . .
C8 C 0.47476(13) 0.4730(2) 0.4440(3) 0.0132(6) Uani 1 1 d . . .
C9 C 0.47340(15) 0.3680(2) 0.4330(4) 0.0198(6) Uani 1 1 d . . .
H9 H 0.5049 0.3286 0.4995 0.024 Uiso 1 1 calc R . .
C10 C 0.42610(15) 0.3212(2) 0.3252(4) 0.0208(7) Uani 1 1 d . . .
H10 H 0.4262 0.2492 0.3198 0.025 Uiso 1 1 calc R . .
O1W O 0.5000 0.9756(5) 0.2500 0.0814(18) Uani 1 2 d S . .
H11W H 0.5000 0.8956 0.2500 0.098 Uiso 1 2 d SRD . .
H12W H 0.4954 1.0185 0.3521 0.098 Uiso 0.50 1 d PRD . .
O2W O 0.45736(17) 0.8712(3) 0.4985(6) 0.0847(14) Uani 1 1 d D . .
H21W H 0.4606 0.8583 0.6250 0.102 Uiso 1 1 d RD . .
H22W H 0.4985 0.9267 0.4821 0.102 Uiso 1 1 d RD . .
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
O1 Cu1 O3 89.38(8) . 4 ?
O1 Cu1 O2 168.16(8) . 7 ?
O3 Cu1 O2 90.29(9) 4 7 ?
O1 Cu1 O4 86.50(9) . 6 ?
O3 Cu1 O4 167.78(8) 4 6 ?
O2 Cu1 O4 91.40(9) 7 6 ?
O1 Cu1 N1 96.07(9) . . ?
O3 Cu1 N1 90.57(8) 4 . ?
O2 Cu1 N1 95.77(8) 7 . ?
O4 Cu1 N1 101.30(9) 6 . ?
O1 Cu1 Cu1 85.55(6) . 7 ?
O3 Cu1 Cu1 80.57(6) 4 7 ?
O2 Cu1 Cu1 82.72(6) 7 7 ?
O4 Cu1 Cu1 87.64(6) 6 7 ?
N1 Cu1 Cu1 170.99(6) . 7 ?
C6 N1 C10 116.8(3) . . ?
C6 N1 Cu1 120.6(2) . . ?
C10 N1 Cu1 122.24(19) . . ?
C1 O1 Cu1 121.59(18) . . ?
C1 O2 Cu1 124.84(18) . 7 ?
C5 O3 Cu1 127.31(18) . 4_545 ?
C5 O4 Cu1 118.89(18) . 6_556 ?
O2 C1 O1 125.2(3) . . ?
O2 C1 C2 118.2(2) . . ?
O1 C1 C2 116.6(2) . . ?
C1 C2 C3 114.9(2) . . ?
C2 C3 C4 111.3(2) . . ?
C5 C4 C3 112.1(2) . . ?
O3 C5 O4 124.9(3) . . ?
O3 C5 C4 117.1(2) . . ?
O4 C5 C4 118.1(2) . . ?
N1 C6 C7 122.9(3) . . ?
C6 C7 C8 120.5(3) . . ?
C7 C8 C9 116.3(3) . . ?
C7 C8 C8 121.9(3) . 5_666 ?
C9 C8 C8 121.8(3) . 5_666 ?
C10 C9 C8 119.7(3) . . ?
N1 C10 C9 123.7(3) . . ?
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 O1 1.969(2) . ?
Cu1 O3 1.972(2) 4 ?
Cu1 O2 1.975(2) 7 ?
Cu1 O4 1.977(2) 6 ?
Cu1 N1 2.159(2) . ?
Cu1 Cu1 2.6357(7) 7 ?
N1 C6 1.332(4) . ?
N1 C10 1.334(4) . ?
O1 C1 1.261(3) . ?
O2 C1 1.254(3) . ?
O2 Cu1 1.975(2) 7 ?
O3 C5 1.257(3) . ?
O3 Cu1 1.972(2) 4_545 ?
O4 C5 1.263(3) . ?
O4 Cu1 1.977(2) 6_556 ?
C1 C2 1.514(4) . ?
C2 C3 1.530(4) . ?
C3 C4 1.533(4) . ?
C4 C5 1.514(4) . ?
C6 C7 1.382(4) . ?
C7 C8 1.383(4) . ?
C8 C9 1.388(4) . ?
C8 C8 1.483(5) 5_666 ?
C9 C10 1.379(4) . ?
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
C2 C3 C4 C5 56.7(3) . . . . ?
C1 C2 C3 C4 -175.3(2) . . . . ?
