#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/48/7024840.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_7024840
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            'C12 H10 Cl Cu N2 O2'
_chemical_formula_weight         313.22
_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                98.014(6)
_cell_angle_beta                 110.367(5)
_cell_angle_gamma                108.134(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9239(6)
_cell_length_b                   9.9549(9)
_cell_length_c                   10.2041(9)
_cell_measurement_temperature    293(2)
_cell_volume                     688.83(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0815
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       10
_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            13253
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.6958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.0783
_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)+(0.1452P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2626
_reflns_number_gt                1518
_reflns_number_total             3151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922039a.txt
_cod_data_source_block           complex3
_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_cell_volume        688.83(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12 H10 Cl1 Cu1 N2 O2'
_cod_database_code               7024840
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 0.8050(11) 0.3287(9) 0.5540(8) 0.066(2) Uani 1 1 d .
H1 H 0.8301 0.4176 0.5303 0.080 Uiso 1 1 calc R
C2 C 0.8932(12) 0.2373(11) 0.5185(8) 0.077(3) Uani 1 1 d .
H2 H 0.9721 0.2634 0.4692 0.093 Uiso 1 1 calc R
C3 C 0.8624(14) 0.1073(11) 0.5570(9) 0.084(3) Uani 1 1 d .
C4 C 0.7452(12) 0.0764(8) 0.6345(10) 0.075(2) Uani 1 1 d .
H4 H 0.7244 -0.0071 0.6676 0.090 Uiso 1 1 calc R
C5 C 0.6640(11) 0.1731(8) 0.6588(8) 0.065(2) Uani 1 1 d .
H5 H 0.5844 0.1501 0.7081 0.078 Uiso 1 1 calc R
C6 C 0.9450(14) -0.0168(13) 0.5271(10) 0.112(4) Uani 1 1 d .
H6 H 0.9096 -0.1056 0.5501 0.134 Uiso 1 1 calc R
C7 C 0.3358(10) 0.3325(8) 0.8260(8) 0.0579(18) Uani 1 1 d .
H7 H 0.3721 0.2525 0.8176 0.070 Uiso 1 1 calc R
C8 C 0.2287(10) 0.3395(8) 0.9065(8) 0.0590(19) Uani 1 1 d .
H8 H 0.2013 0.2684 0.9547 0.071 Uiso 1 1 calc R
C9 C 0.1627(10) 0.4510(9) 0.9156(7) 0.0580(19) Uani 1 1 d .
C10 C 0.2218(13) 0.5578(9) 0.8478(9) 0.073(2) Uani 1 1 d .
H10 H 0.1845 0.6375 0.8531 0.088 Uiso 1 1 calc R
C11 C 0.3333(12) 0.5472(9) 0.7738(8) 0.065(2) Uani 1 1 d .
H11 H 0.3719 0.6212 0.7313 0.078 Uiso 1 1 calc R
C12 C 0.0475(11) 0.4561(9) 1.0003(8) 0.066(2) Uani 1 1 d .
H12 H 0.0408 0.3926 1.0588 0.079 Uiso 1 1 calc R
N1 N 0.6851(8) 0.2943(6) 0.6211(6) 0.0490(13) Uani 1 1 d .
N2 N 0.3899(8) 0.4324(6) 0.7602(6) 0.0510(14) Uani 1 1 d .
O1 O 0.453(5) 0.9495(13) 0.8978(16) 0.423(17) Uani 1 1 d .
O2 O 1.051(4) 0.9358(13) 0.9334(13) 0.368(17) Uani 1 1 d .
Cl1 Cl 0.7141(3) 0.66170(18) 0.6366(2) 0.0650(6) Uani 1 1 d .
Cu1 Cu 0.53603(13) 0.41831(10) 0.63983(10) 0.0659(5) Uani 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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 122.9(7) . .
C3 C2 C1 119.3(7) . .
C2 C3 C4 117.3(7) . .
C2 C3 C6 128.7(9) . .
C4 C3 C6 114.0(8) . .
C5 C4 C3 117.4(8) . .
N1 C5 C4 127.1(8) . .
C6 C6 C3 112.7(14) 2_756 .
N2 C7 C8 124.1(6) . .
C9 C8 C7 120.1(7) . .
C8 C9 C10 115.8(6) . .
C8 C9 C12 119.5(7) . .
C10 C9 C12 124.6(7) . .
C11 C10 C9 121.2(7) . .
N2 C11 C10 122.2(7) . .
C12 C12 C9 124.9(9) 2_567 .
C5 N1 C1 115.9(6) . .
C5 N1 Cu1 124.6(5) . .
C1 N1 Cu1 119.3(4) . .
C7 N2 C11 116.5(6) . .
C7 N2 Cu1 123.8(4) . .
C11 N2 Cu1 119.7(5) . .
Cu1 Cl1 Cu1 85.70(6) . 2_666
N2 Cu1 N1 132.1(2) . .
N2 Cu1 Cl1 109.07(18) . .
N1 Cu1 Cl1 108.27(17) . .
N2 Cu1 Cl1 107.53(17) . 2_666
N1 Cu1 Cl1 98.37(17) . 2_666
Cl1 Cu1 Cl1 94.30(6) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.344(8) .
C1 C2 1.388(10) .
C2 C3 1.378(12) .
C3 C4 1.408(13) .
C3 C6 1.608(16) .
C4 C5 1.354(10) .
C5 N1 1.296(8) .
C6 C6 1.175(19) 2_756
C7 N2 1.321(8) .
C7 C8 1.381(9) .
C8 C9 1.372(10) .
C9 C10 1.396(10) .
C9 C12 1.466(9) .
C10 C11 1.365(9) .
C11 N2 1.359(9) .
C12 C12 1.318(14) 2_567
N1 Cu1 1.989(5) .
N2 Cu1 1.978(5) .
Cl1 Cu1 2.4062(19) .
Cl1 Cu1 2.649(2) 2_666
Cu1 Cl1 2.649(2) 2_666
