#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:25:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302171.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_4302171
loop_
_publ_author_name
'Zi-Lu Chen'
'Chun-Fang Jiang'
'Wei-Hong Yan'
'Fu-Pei Liang'
'Stuart R. Batten'
_publ_contact_author_address
;
School of Chemistry and Chemical Engineering
Guangxi Normal University
Guilin 541004
China
;
_publ_contact_author_email       fliangoffice@yahoo.com
_publ_contact_author_name        'Liang, Fu-Pei'
_publ_section_title
;
Three-Dimensional Metal Azide Coordination Polymers with Amino Carboxylate
Coligands: Synthesis, Structure, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4674
_journal_page_last               4684
_journal_paper_doi               10.1021/ic802026n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C4 H8 Cu2 N8 O4'
_chemical_formula_sum            'C4 H8 Cu2 N8 O4'
_chemical_formula_weight         359.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                   14.049(3)
_cell_length_b                   5.7809(14)
_cell_length_c                   13.021(3)
_cell_measurement_reflns_used    4255
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.191
_cell_measurement_theta_min      2.9
_cell_volume                     1057.5(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      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6255
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    4.046
_exptl_absorpt_correction_T_max  0.7649
_exptl_absorpt_correction_T_min  0.3400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2280
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0209
_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)+(0.0248P)²+0.0896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                2141
_reflns_number_total             2280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802026n_si_001_4.cif
_cod_data_source_block           complex-4
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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 0.39619(2) 1.07041(5) 0.70379(2) 0.01963(8) Uani 1 1 d . . .
Cu2 Cu 0.50556(2) 0.56879(4) 0.62711(3) 0.01947(8) Uani 1 1 d . . .
N1 N 0.38638(18) 0.8928(4) 0.83499(19) 0.0278(5) Uani 1 1 d . . .
H1A H 0.3319 0.8109 0.8357 0.033 Uiso 1 1 calc R . .
H1B H 0.4354 0.7931 0.8400 0.033 Uiso 1 1 calc R . .
N2 N 0.61684(17) 0.3895(5) 0.6725(3) 0.0535(12) Uani 1 1 d . . .
H2A H 0.5990 0.2908 0.7223 0.064 Uiso 1 1 calc R . .
H2B H 0.6391 0.3055 0.6195 0.064 Uiso 1 1 calc R . .
N3 N 0.39705(13) 0.7903(4) 0.61160(19) 0.0216(5) Uani 1 1 d . . .
N4 N 0.33849(16) 0.7505(4) 0.5453(2) 0.0259(5) Uani 1 1 d . . .
N5 N 0.2832(2) 0.7080(5) 0.4844(2) 0.0472(7) Uani 1 1 d . . .
N6 N 0.42520(17) 1.2907(4) 0.59087(17) 0.0245(5) Uani 1 1 d . . .
N7 N 0.40681(18) 1.2425(4) 0.5022(2) 0.0301(5) Uani 1 1 d . . .
N8 N 0.3899(3) 1.1942(6) 0.4203(3) 0.0615(10) Uani 1 1 d . . .
O1 O 0.42827(16) 1.3294(3) 0.79443(16) 0.0308(4) Uani 1 1 d . . .
O2 O 0.44364(19) 1.4335(3) 0.95697(17) 0.0367(5) Uani 1 1 d . . .
O3 O 0.58151(12) 0.8353(3) 0.67277(16) 0.0262(4) Uani 1 1 d . . .
O4 O 0.73100(13) 0.9372(3) 0.7014(2) 0.0338(4) Uani 1 1 d . . .
C1 C 0.42415(18) 1.2887(5) 0.8907(2) 0.0228(5) Uani 1 1 d . . .
C2 C 0.3880(2) 1.0536(5) 0.9222(3) 0.0342(7) Uani 1 1 d . . .
H2C H 0.4285 0.9916 0.9758 0.041 Uiso 1 1 calc R . .
H2D H 0.3242 1.0688 0.9499 0.041 Uiso 1 1 calc R . .
C3 C 0.66832(16) 0.7897(4) 0.6934(2) 0.0218(5) Uani 1 1 d . . .
C4 C 0.69225(19) 0.5380(5) 0.7108(3) 0.0326(6) Uani 1 1 d . . .
H4A H 0.7514 0.5009 0.6760 0.039 Uiso 1 1 calc R . .
H4B H 0.7011 0.5105 0.7837 0.039 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 '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'
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 N6 84.76(9) . . ?
O1 Cu1 N1 83.89(9) . . ?
N6 Cu1 N1 167.43(10) . . ?
O1 Cu1 N3 166.25(8) . . ?
N6 Cu1 N3 94.19(10) . . ?
N1 Cu1 N3 95.55(10) . . ?
O1 Cu1 O4 104.62(9) . 3_475 ?
N6 Cu1 O4 101.96(10) . 3_475 ?
N1 Cu1 O4 86.14(10) . 3_475 ?
N3 Cu1 O4 89.02(8) . 3_475 ?
O3 Cu2 N2 83.73(10) . . ?
O3 Cu2 N3 86.71(8) . . ?
N2 Cu2 N3 166.70(14) . . ?
O3 Cu2 N6 175.89(9) . 1_545 ?
N2 Cu2 N6 95.46(11) . 1_545 ?
N3 Cu2 N6 93.43(10) . 1_545 ?
O3 Cu2 O2 97.23(8) . 2_674 ?
N2 Cu2 O2 92.24(14) . 2_674 ?
N3 Cu2 O2 98.12(9) . 2_674 ?
N6 Cu2 O2 86.81(8) 1_545 2_674 ?
C2 N1 Cu1 109.57(18) . . ?
C2 N1 H1A 109.8 . . ?
Cu1 N1 H1A 109.8 . . ?
C2 N1 H1B 109.8 . . ?
Cu1 N1 H1B 109.8 . . ?
H1A N1 H1B 108.2 . . ?
C4 N2 Cu2 111.83(19) . . ?
C4 N2 H2A 109.2 . . ?
Cu2 N2 H2A 109.2 . . ?
C4 N2 H2B 109.2 . . ?
Cu2 N2 H2B 109.2 . . ?
H2A N2 H2B 107.9 . . ?
N4 N3 Cu2 117.81(17) . . ?
N4 N3 Cu1 124.85(17) . . ?
Cu2 N3 Cu1 117.29(10) . . ?
N5 N4 N3 178.3(3) . . ?
N7 N6 Cu1 120.81(19) . . ?
N7 N6 Cu2 121.54(19) . 1_565 ?
Cu1 N6 Cu2 116.85(11) . 1_565 ?
N8 N7 N6 178.9(4) . . ?
C1 O1 Cu1 116.10(17) . . ?
C1 O2 Cu2 136.91(18) . 2_675 ?
C3 O3 Cu2 114.85(16) . . ?
C3 O4 Cu1 134.73(16) . 3_575 ?
O2 C1 O1 123.5(3) . . ?
O2 C1 C2 119.7(3) . . ?
O1 C1 C2 116.7(2) . . ?
N1 C2 C1 111.4(3) . . ?
N1 C2 H2C 109.3 . . ?
C1 C2 H2C 109.3 . . ?
N1 C2 H2D 109.3 . . ?
C1 C2 H2D 109.3 . . ?
H2C C2 H2D 108.0 . . ?
O4 C3 O3 124.0(2) . . ?
O4 C3 C4 119.7(2) . . ?
O3 C3 C4 116.3(2) . . ?
N2 C4 C3 110.8(2) . . ?
N2 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
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 1.959(2) . ?
Cu1 N6 1.988(2) . ?
Cu1 N1 1.998(3) . ?
Cu1 N3 2.016(2) . ?
Cu1 O4 2.321(2) 3_475 ?
Cu2 O3 1.9663(19) . ?
Cu2 N2 1.966(3) . ?
Cu2 N3 2.001(2) . ?
Cu2 N6 2.020(2) 1_545 ?
Cu2 O2 2.328(2) 2_674 ?
N1 C2 1.468(4) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C4 1.452(4) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 N4 1.214(3) . ?
N4 N5 1.137(3) . ?
N6 N7 1.216(3) . ?
N6 Cu2 2.020(2) 1_565 ?
N7 N8 1.127(4) . ?
O1 C1 1.277(3) . ?
O2 C1 1.233(3) . ?
O2 Cu2 2.328(2) 2_675 ?
O3 C3 1.276(3) . ?
O4 C3 1.230(3) . ?
O4 Cu1 2.3214(19) 3_575 ?
C1 C2 1.508(4) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.511(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
