#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:57:47 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179086 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304813.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_4304813
loop_
_publ_author_name
'Xian-Ming Zhang'
'Ying-Lian Qing'
'Hai-Shun Wu'
_publ_contact_author
;
      'Zhang, Xian-Ming'
      School of Chemistry & Material Science
      Shanxi Normal University
      Linfen 041004
      Shanxi Province
      P. R. China
;
_publ_contact_author_email       zhangxm@dns.sxnu.edu.cn
_publ_contact_author_fax         86-357-2051402
_publ_contact_author_phone       86-357-2051402
_publ_section_title
;
Two Cuprous Cyanide Polymorphs: Diamond Net versus 3,4-Connected Net
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2255
_journal_page_last               2257
_journal_paper_doi               10.1021/ic702394w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C3 H5 Cu2 N3 O2'
_chemical_formula_weight         242.18
_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                 113.971(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7386(18)
_cell_length_b                   8.0167(10)
_cell_length_c                   7.2151(9)
_cell_measurement_temperature    298(2)
_cell_volume                     726.12(16)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker Apex CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1839
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.796
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.4574
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1997'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0549
_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)+(0.0438P)²+13.5732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                733
_reflns_number_total             761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702394w-file005_2.cif
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_database_code               4304813
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 0.18135(7) 0.87067(12) 0.03069(13) 0.0383(4) Uani 1 1 d . . .
N1 N 0.2431(5) 0.5708(8) 0.3190(9) 0.0301(13) Uani 0.50 1 d P . .
C1 C 0.2431(5) 0.5708(8) 0.3190(9) 0.0301(13) Uani 0.50 1 d P . .
N2 N 0.2204(5) 0.6754(10) 0.2022(11) 0.0386(15) Uani 0.50 1 d P . .
C2 C 0.2204(5) 0.6754(10) 0.2022(11) 0.0386(15) Uani 0.50 1 d P . .
C3 C 0.0419(5) 0.9091(8) -0.1864(10) 0.0330(13) Uani 0.50 1 d P . .
N3 N 0.0419(5) 0.9091(8) -0.1864(10) 0.0330(13) Uani 0.50 1 d P . .
O1W O 0.4431(5) 0.8432(9) 0.5388(8) 0.0526(17) Uani 1 1 d . . .
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
Cu1 0.0352(5) 0.0352(6) 0.0341(5) 0.0036(4) 0.0033(4) -0.0045(4)
N1 0.032(3) 0.028(3) 0.027(3) 0.005(3) 0.009(2) 0.005(3)
C1 0.032(3) 0.028(3) 0.027(3) 0.005(3) 0.009(2) 0.005(3)
N2 0.029(3) 0.045(4) 0.038(4) -0.004(3) 0.010(3) -0.005(3)
C2 0.029(3) 0.045(4) 0.038(4) -0.004(3) 0.010(3) -0.005(3)
C3 0.029(3) 0.034(3) 0.034(3) 0.000(3) 0.011(2) 0.003(3)
N3 0.029(3) 0.034(3) 0.034(3) 0.000(3) 0.011(2) 0.003(3)
O1W 0.039(3) 0.082(4) 0.032(3) -0.012(3) 0.009(2) 0.024(3)
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
N2 Cu1 C3 124.8(3) . . ?
N2 Cu1 C1 111.0(3) . 4 ?
C3 Cu1 C1 116.0(3) . 4 ?
N2 Cu1 N1 111.0(3) . 4 ?
C3 Cu1 N1 116.0(3) . 4 ?
C1 Cu1 N1 0.0(4) 4 4 ?
N2 Cu1 Cu1 61.4(2) . 7_565 ?
C3 Cu1 Cu1 118.6(2) . 7_565 ?
C1 Cu1 Cu1 113.7(2) 4 7_565 ?
N1 Cu1 Cu1 113.7(2) 4 7_565 ?
N2 N1 Cu1 158.1(6) . 4_545 ?
N1 N2 Cu1 172.8(7) . . ?
N3 C3 C3 0.0(8) 2_554 2_554 ?
N3 C3 Cu1 170.8(2) 2_554 . ?
C3 C3 Cu1 170.8(2) 2_554 . ?
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 N2 1.931(8) . ?
Cu1 C3 1.944(6) . ?
Cu1 C1 1.978(6) 4 ?
Cu1 N1 1.978(6) 4 ?
Cu1 Cu1 2.859(2) 7_565 ?
N1 N2 1.140(10) . ?
N1 Cu1 1.978(6) 4_545 ?
C3 N3 1.145(13) 2_554 ?
C3 C3 1.145(13) 2_554 ?
