#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/38/4503846.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_4503846
loop_
_publ_author_name
'Xie, Yi-Ming'
'Liu, Jiu-Hui'
'Wu, Xiao-Yuan'
'Zhao, Zhen-Guo'
'Zhang, Qi-Sheng'
'Wang, Fei'
'Chen, Shan-Ci'
'Lu, Can-Zhong'
_publ_section_title
;
 New Ferroelectric and Nonlinear Optical Porous Coordination Polymer
 Constructed from a Rare (CuBr)∞ Castellated Chain
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3914
_journal_paper_doi               10.1021/cg800624z
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C10 H15 Br Cu N4 O0.50'
_chemical_formula_sum            'C10 H15 Br Cu N4 O0.5'
_chemical_formula_weight         342.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_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                   17.596(7)
_cell_length_b                   12.418(5)
_cell_length_c                   7.181(3)
_cell_measurement_reflns_used    2516
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0631
_cell_volume                     1569.1(11)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Mercury70 '
_diffrn_measurement_method       dtprofit.ref
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4929
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    3.925
_exptl_absorpt_correction_T_max  0.5074
_exptl_absorpt_correction_T_min  0.1846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear, Rigaku, 2002'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1366
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0280
_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)+(0.0469P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                1307
_reflns_number_total             1366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800624z_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1569.2(10)
_cod_original_sg_symbol_Hall     I2-2a
_cod_original_sg_symbol_H-M      Ima2
_cod_original_formula_sum        'C10 H15 Br Cu N4 O0.50'
_cod_database_code               4503846
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, 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
Br1 Br 0.7500 0.15526(4) 0.25697(5) 0.03214(18) Uani 1 2 d S
Cu1 Cu 0.7500 0.13889(6) -0.09052(10) 0.0379(3) Uani 1 2 d S
C2 C 0.5349(2) 0.0333(3) -0.2723(6) 0.0271(8) Uani 1 1 d .
C1 C 0.5535(2) 0.1135(3) -0.3981(7) 0.0326(9) Uani 1 1 d .
N1 N 0.64734(18) 0.1029(3) -0.1884(5) 0.0339(8) Uani 1 1 d .
N2 N 0.6209(2) 0.1524(2) -0.3423(5) 0.0331(9) Uani 1 1 d .
H2A H 0.6447 0.2034 -0.3986 0.040 Uiso 1 1 calc R
C3 C 0.5949(2) 0.0303(3) -0.1424(6) 0.0315(9) Uani 1 1 d .
C4 C 0.6064(3) -0.0427(4) 0.0186(7) 0.0563(14) Uani 1 1 d .
H4A H 0.6528 -0.0243 0.0810 0.084 Uiso 1 1 calc R
H4B H 0.6091 -0.1158 -0.0246 0.084 Uiso 1 1 calc R
H4C H 0.5645 -0.0354 0.1035 0.084 Uiso 1 1 calc R
C5 C 0.5133(4) 0.1558(4) -0.5618(8) 0.0580(17) Uani 1 1 d .
H5A H 0.5431 0.2119 -0.6180 0.087 Uiso 1 1 calc R
H5B H 0.4650 0.1845 -0.5241 0.087 Uiso 1 1 calc R
H5C H 0.5055 0.0989 -0.6502 0.087 Uiso 1 1 calc R
O1W O 0.2846(11) 0.1218(15) -0.467(4) 0.119(10) Uani 0.25 1 d P
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
Br1 0.0308(4) 0.0340(3) 0.0317(3) -0.0025(3) 0.000 0.000
Cu1 0.0146(4) 0.0500(5) 0.0491(6) -0.0070(4) 0.000 0.000
C2 0.0174(18) 0.0329(18) 0.031(2) -0.0024(17) 0.0004(16) -0.0078(14)
C1 0.0241(18) 0.042(2) 0.032(2) 0.004(2) -0.003(2) -0.0112(15)
N1 0.0217(17) 0.0416(19) 0.038(2) 0.0037(15) -0.0053(15) -0.0096(14)
N2 0.0243(18) 0.0385(19) 0.037(2) 0.0061(15) 0.0000(14) -0.0125(13)
C3 0.0243(19) 0.039(2) 0.032(2) 0.0020(17) 0.0011(17) -0.0098(16)
C4 0.044(3) 0.070(3) 0.055(3) 0.022(3) -0.015(2) -0.021(2)
C5 0.049(3) 0.073(4) 0.051(4) 0.022(3) -0.021(3) -0.022(2)
O1W 0.107(15) 0.072(10) 0.18(3) 0.053(14) -0.066(15) 0.006(9)
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'
Br Br -0.2901 2.4595 '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
Cu1 Br1 Cu1 117.85(3) . 6_655
N1 Cu1 N1 130.5(2) . 4_655
N1 Cu1 Br1 111.74(10) . .
N1 Cu1 Br1 111.74(10) 4_655 .
N1 Cu1 Br1 93.88(11) . 6_654
N1 Cu1 Br1 93.88(11) 4_655 6_654
Br1 Cu1 Br1 108.53(3) . 6_654
C1 C2 C3 105.9(3) . .
C1 C2 C2 126.7(3) . 2_655
C3 C2 C2 127.4(3) . 2_655
N2 C1 C2 105.8(4) . .
N2 C1 C5 122.4(4) . .
C2 C1 C5 131.8(3) . .
C3 N1 N2 105.9(3) . .
C3 N1 Cu1 133.9(3) . .
N2 N1 Cu1 120.0(3) . .
C1 N2 N1 112.6(3) . .
C1 N2 H2A 123.7 . .
N1 N2 H2A 123.7 . .
N1 C3 C2 109.7(3) . .
N1 C3 C4 120.9(4) . .
C2 C3 C4 129.3(3) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C1 C5 H5A 109.5 . .
C1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.5036(12) .
Br1 Cu1 2.7811(13) 6_655
Cu1 N1 1.989(3) .
Cu1 N1 1.989(3) 4_655
Cu1 Br1 2.7811(13) 6_654
C2 C1 1.384(5) .
C2 C3 1.409(6) .
C2 C2 1.481(6) 2_655
C1 N2 1.343(5) .
C1 C5 1.470(7) .
N1 C3 1.330(5) .
N1 N2 1.347(5) .
N2 H2A 0.8600 .
C3 C4 1.483(6) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
O1W O1W 1.22(4) 4
