#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:08:04 +0100 (vie 25 de mar de 2016) $
#$Revision: 179953 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/48/7024837.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_7024837
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            'C4 H4 Cu N3 O3'
_chemical_formula_weight         205.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9915(5)
_cell_length_b                   6.5796(4)
_cell_length_c                   12.0511(8)
_cell_measurement_temperature    293(2)
_cell_volume                     633.66(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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3795
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    3.399
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Deep red'
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelopiped
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0477
_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)+(0.0556P)²+1.8377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                481
_reflns_number_total             784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922039a.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 nma'
_cod_database_code               7024837
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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 0.4054(6) 0.1446(7) 0.3435(4) 0.0356(12) Uani 1 1 d .
H1 H 0.3088 0.0754 0.3230 0.043 Uiso 1 1 calc R
C2 C 0.6730(6) 0.1454(6) 0.4069(4) 0.0311(11) Uani 1 1 d .
H2 H 0.7675 0.0767 0.4318 0.037 Uiso 1 1 calc R
N1 N 0.5417(5) 0.0389(5) 0.3724(3) 0.0297(9) Uani 1 1 d .
N2 N 0.4813(8) -0.2500 0.1081(5) 0.0332(14) Uani 1 2 d S
O1 O 0.6302(7) -0.2500 0.1399(4) 0.0501(15) Uani 1 2 d S
O2 O 0.3683(7) -0.2500 0.1814(4) 0.0420(13) Uani 1 2 d S
O3 O 0.4416(7) -0.2500 0.0091(4) 0.0525(15) Uani 1 2 d S
Cu1 Cu 0.55780(14) -0.2500 0.34406(7) 0.0460(4) Uani 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.035(3) 0.025(2) 0.047(3) -0.001(2) -0.006(2) -0.005(2)
C2 0.037(3) 0.018(2) 0.038(3) 0.004(2) 0.002(2) 0.002(2)
N1 0.045(2) 0.0134(18) 0.031(2) 0.0010(15) 0.0016(18) 0.0001(18)
N2 0.037(4) 0.029(3) 0.034(3) 0.000 -0.003(3) 0.000
O1 0.027(3) 0.060(4) 0.063(4) 0.000 -0.011(3) 0.000
O2 0.040(3) 0.037(3) 0.049(3) 0.000 0.008(3) 0.000
O3 0.056(4) 0.063(4) 0.039(3) 0.000 -0.002(3) 0.000
Cu1 0.0792(8) 0.0126(4) 0.0462(6) 0.000 -0.0031(5) 0.000
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
N1 C1 C1 121.3(3) . 8_565
N1 C1 H1 119.3 . .
C1 C1 H1 119.3 8_565 .
N1 C2 C2 121.8(3) . 8_565
N1 C2 H2 119.1 . .
C2 C2 H2 119.1 8_565 .
C1 N1 C2 116.7(4) . .
C1 N1 Cu1 121.3(3) . .
C2 N1 Cu1 121.4(3) . .
O3 N2 O1 122.8(6) . .
O3 N2 O2 119.5(6) . .
O1 N2 O2 117.7(6) . .
N1 Cu1 N1 158.3(2) . 8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.338(6) .
C1 C1 1.387(9) 8_565
C1 H1 0.9300 .
C2 N1 1.329(6) .
C2 C2 1.376(8) 8_565
C2 H2 0.9300 .
N1 Cu1 1.935(4) .
N2 O3 1.234(7) .
N2 O1 1.250(8) .
N2 O2 1.264(8) .
Cu1 N1 1.935(4) 8
