#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:08:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179953 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/48/7024839.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_7024839
loop_
_publ_author_name
'Mohapatra, Sudip'
'Maji, Tapas Kumar'
_publ_section_title
;
 Facile synthesis of anion dependent versatile Cu(I) and mixed-valent
 porous Cu(I)/Cu(II) frameworks.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3412
_journal_page_last               3419
_journal_paper_doi               10.1039/b922039a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C26 H22 Cu3 N8 O10'
_chemical_formula_weight         797.14
_chemical_name_systematic
;
?
;
_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                107.136(2)
_cell_angle_beta                 109.811(3)
_cell_angle_gamma                96.066(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7849(4)
_cell_length_b                   9.8480(5)
_cell_length_c                   10.5585(6)
_cell_measurement_temperature    293(2)
_cell_volume                     708.49(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12400
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.306
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             401
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.073
_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     250
_refine_ls_number_reflns         3117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0331
_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)+(0.0433P)²+0.4222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                2526
_reflns_number_total             3117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922039a.txt
_cod_data_source_block           complex4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024839
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
C1 C 1.6809(4) -0.2055(3) 0.8039(3) 0.0362(7) Uani 1 1 d .
C2 C 1.6182(4) -0.0638(3) 0.8420(3) 0.0295(6) Uani 1 1 d .
C3 C 1.4345(4) -0.0537(3) 0.7857(3) 0.0300(6) Uani 1 1 d .
C4 C 1.3919(3) 0.0828(3) 0.8220(3) 0.0267(5) Uani 1 1 d .
C5 C 1.5347(4) 0.2023(3) 0.9172(3) 0.0328(6) Uani 1 1 d .
C6 C 1.7151(4) 0.1829(3) 0.9746(3) 0.0318(6) Uani 1 1 d .
C7 C 1.1901(4) 0.0965(3) 0.7588(3) 0.0308(6) Uani 1 1 d .
C8 C 1.1245(4) 0.4258(3) 0.9741(3) 0.0309(6) Uani 1 1 d .
C9 C 0.8383(4) 0.4772(3) 0.8918(3) 0.0316(6) Uani 1 1 d .
C10 C 0.9221(5) 0.5338(3) 0.5943(4) 0.0401(7) Uani 1 1 d .
C11 C 1.0240(5) 0.3657(3) 0.4592(3) 0.0377(7) Uani 1 1 d .
C12 C 0.4996(4) 0.1396(3) 0.5295(3) 0.0326(6) Uani 1 1 d .
C13 C 0.6650(4) -0.0354(3) 0.5380(3) 0.0312(6) Uani 1 1 d .
N1 N 1.7563(3) 0.0524(2) 0.9358(2) 0.0294(5) Uani 1 1 d .
N2 N 0.9610(3) 0.4007(2) 0.8629(2) 0.0286(5) Uani 1 1 d .
N3 N 0.9467(3) 0.3975(2) 0.5557(2) 0.0315(5) Uani 1 1 d .
N4 N 0.6687(3) 0.1068(2) 0.5691(2) 0.0266(5) Uani 1 1 d .
O1 O 1.8552(3) -0.1955(2) 0.8716(3) 0.0446(5) Uani 1 1 d .
O2 O 1.5665(3) -0.3169(2) 0.7146(3) 0.0553(6) Uani 1 1 d .
O1W O 0.3885(4) 0.4913(4) 0.8092(3) 0.0877(10) Uani 1 1 d .
H10 H 0.3162 0.3827 0.7489 0.105 Uiso 1 1 d R
H11 H 0.4254 0.5415 0.7431 0.105 Uiso 1 1 d R
O3 O 1.1646(3) 0.1970(2) 0.7084(2) 0.0347(4) Uani 1 1 d .
O4 O 1.0683(3) 0.0096(3) 0.7649(3) 0.0578(7) Uani 1 1 d .
Cu1 Cu 2.0000 0.0000 1.0000 0.04455(17) Uani 1 2 d S
Cu2 Cu 0.90388(4) 0.25942(3) 0.65954(3) 0.02983(12) Uani 1 1 d .
H1 H 1.334(5) -0.139(4) 0.723(3) 0.041(8) Uiso 1 1 d .
H2 H 1.518(4) 0.307(3) 0.952(3) 0.030(7) Uiso 1 1 d .
H3 H 1.815(4) 0.259(3) 1.046(3) 0.026(7) Uiso 1 1 d .
H4 H 0.718(4) 0.457(3) 0.810(3) 0.032(7) Uiso 1 1 d .
H5 H 1.213(4) 0.370(3) 0.957(3) 0.033(8) Uiso 1 1 d .
H6 H 0.871(5) 0.558(4) 0.659(4) 0.047(10) Uiso 1 1 d .
H7 H 1.045(4) 0.273(4) 0.430(3) 0.042(9) Uiso 1 1 d .
H8 H 0.497(4) 0.238(4) 0.545(3) 0.042(9) Uiso 1 1 d .
H9 H 0.771(5) -0.059(3) 0.567(3) 0.042(9) 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
O2 C1 O1 125.8(3) . .
O2 C1 C2 119.7(3) . .
O1 C1 C2 114.5(3) . .
N1 C2 C3 122.2(2) . .
N1 C2 C1 114.6(2) . .
C3 C2 C1 123.2(3) . .
C2 C3 C4 119.0(3) . .
C2 C3 H1 121.6(19) . .
C4 C3 H1 119.4(18) . .
C5 C4 C3 118.6(2) . .
C5 C4 C7 121.6(2) . .
C3 C4 C7 119.7(2) . .
C4 C5 C6 119.2(3) . .
C4 C5 H2 124.8(16) . .
C6 C5 H2 116.0(17) . .
N1 C6 C5 121.9(3) . .
N1 C6 H3 115.4(16) . .
C5 C6 H3 122.7(17) . .
O4 C7 O3 126.7(2) . .
O4 C7 C4 116.8(2) . .
O3 C7 C4 116.5(2) . .
N2 C8 C9 121.9(3) . 2_767
N2 C8 H5 117.3(18) . .
C9 C8 H5 120.8(18) 2_767 .
N2 C9 C8 122.3(3) . 2_767
N2 C9 H4 115.2(17) . .
C8 C9 H4 122.5(17) 2_767 .
N3 C10 C11 122.7(3) . 2_766
N3 C10 H6 117(2) . .
C11 C10 H6 120(2) 2_766 .
N3 C11 C10 122.3(3) . 2_766
N3 C11 H7 118(2) . .
C10 C11 H7 120(2) 2_766 .
N4 C12 C13 122.8(3) . 2_656
N4 C12 H8 117(2) . .
C13 C12 H8 120(2) 2_656 .
N4 C13 C12 122.1(3) . 2_656
N4 C13 H9 117(2) . .
C12 C13 H9 121(2) 2_656 .
C6 N1 C2 119.0(2) . .
C6 N1 Cu1 128.96(19) . .
C2 N1 Cu1 112.02(17) . .
C9 N2 C8 115.8(2) . .
C9 N2 Cu2 121.49(18) . .
C8 N2 Cu2 122.72(18) . .
C11 N3 C10 115.0(2) . .
C11 N3 Cu2 122.49(18) . .
C10 N3 Cu2 121.9(2) . .
C13 N4 C12 115.1(2) . .
C13 N4 Cu2 123.14(18) . .
C12 N4 Cu2 121.73(18) . .
C1 O1 Cu1 115.22(18) . .
H10 O1W H11 110.2 . .
C7 O3 Cu2 120.56(18) . .
O1 Cu1 O1 180.000(1) . 2_957
O1 Cu1 N1 96.47(9) . 2_957
O1 Cu1 N1 83.53(9) 2_957 2_957
O1 Cu1 N1 83.53(9) . .
O1 Cu1 N1 96.47(9) 2_957 .
N1 Cu1 N1 180.000(1) 2_957 .
N4 Cu2 N3 119.05(9) . .
N4 Cu2 N2 116.32(9) . .
N3 Cu2 N2 102.57(9) . .
N4 Cu2 O3 119.22(8) . .
N3 Cu2 O3 99.33(8) . .
N2 Cu2 O3 96.49(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.225(4) .
C1 O1 1.279(3) .
C1 C2 1.514(4) .
C2 N1 1.340(4) .
C2 C3 1.378(4) .
C3 C4 1.393(4) .
C3 H1 0.97(3) .
C4 C5 1.378(4) .
C4 C7 1.523(3) .
C5 C6 1.387(4) .
C5 H2 1.02(3) .
C6 N1 1.338(3) .
C6 H3 0.94(3) .
C7 O4 1.241(3) .
C7 O3 1.257(3) .
C8 N2 1.345(3) .
C8 C9 1.367(4) 2_767
C8 H5 0.96(3) .
C9 N2 1.337(3) .
C9 C8 1.367(4) 2_767
C9 H4 0.99(3) .
C10 N3 1.337(4) .
C10 C11 1.371(4) 2_766
C10 H6 0.89(3) .
C11 N3 1.329(4) .
C11 C10 1.371(4) 2_766
C11 H7 0.92(3) .
C12 N4 1.345(3) .
C12 C13 1.369(4) 2_656
C12 H8 0.94(3) .
C13 N4 1.336(3) .
C13 C12 1.369(4) 2_656
C13 H9 0.86(3) .
N1 Cu1 1.966(2) .
N2 Cu2 2.050(2) .
N3 Cu2 2.047(2) .
N4 Cu2 1.977(2) .
O1 Cu1 1.945(2) .
O1W H10 1.0463 .
O1W H11 1.0594 .
O3 Cu2 2.1224(18) .
Cu1 O1 1.945(2) 2_957
Cu1 N1 1.966(2) 2_957
