#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/01/8000114.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_8000114
loop_
_publ_author_name
'Chen, Jinxi'
'Ohba, Masaaki'
'Kitagawa, Susumu'
_publ_section_title
;
 Two New Coordination Polymers Based on Hexanuclear Metal Cluster Cores
;
_journal_issue                   5
_journal_name_full               'Chemistry Letters'
_journal_page_first              526
_journal_paper_doi               10.1246/cl.2006.526
_journal_volume                  35
_journal_year                    2006
_chemical_formula_sum            'C8 H9 Br N O5 Zn'
_chemical_formula_weight         344.44
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.0568(11)
_cell_length_b                   16.0568(11)
_cell_length_c                   7.6324(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1704.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13525
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    5.682
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1014
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0461
_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)+(0.0451P)²+4.7843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                2349
_reflns_number_total             2603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            35-526sup2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               8000114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
Zn1 Zn 0.87264(3) 0.09940(3) 0.89703(6) 0.01898(14) Uani 1 1 d .
Br1 Br 1.19569(4) 0.65854(4) 1.20163(9) 0.0546(2) Uani 1 1 d .
O1 O 0.90397(19) 0.23949(19) 0.9205(4) 0.0263(6) Uani 1 1 d .
O2 O 1.06269(19) 0.31353(19) 0.9649(4) 0.0250(6) Uani 1 1 d .
O3 O 0.7891(2) 0.0855(2) 0.6682(4) 0.0326(7) Uani 1 1 d .
O4 O 0.98716(19) 0.13566(19) 0.7202(4) 0.0244(6) Uani 1 1 d .
O5 O 1.11581(18) 0.16064(19) 0.8776(4) 0.0211(5) Uani 1 1 d .
N1 N 0.7722(3) 0.1686(3) 0.4462(5) 0.0424(10) Uani 1 1 d .
C1 C 0.9840(3) 0.3115(3) 0.9496(5) 0.0204(7) Uani 1 1 d .
C2 C 0.9886(3) 0.4074(3) 0.9700(5) 0.0211(7) Uani 1 1 d .
C3 C 1.0696(3) 0.4800(3) 1.0545(6) 0.0258(8) Uani 1 1 d .
H3A H 1.1173 0.4673 1.0920 0.031 Uiso 1 1 calc R
C4 C 1.0811(3) 0.5701(3) 1.0842(6) 0.0243(8) Uani 1 1 d .
C5 C 0.8234(4) 0.1518(3) 0.5603(6) 0.0337(10) Uani 1 1 d .
H5A H 0.8897 0.1925 0.5598 0.040 Uiso 1 1 calc R
C6 C 0.8172(6) 0.2467(5) 0.3195(8) 0.069(2) Uani 1 1 d .
H6A H 0.8857 0.2792 0.3337 0.104 Uiso 1 1 calc R
H6B H 0.7948 0.2913 0.3384 0.104 Uiso 1 1 calc R
H6C H 0.8007 0.2210 0.2030 0.104 Uiso 1 1 calc R
C7 C 0.6684(5) 0.1097(7) 0.4485(9) 0.074(2) Uani 1 1 d .
H7A H 0.6494 0.0618 0.5386 0.111 Uiso 1 1 calc R
H7B H 0.6464 0.0787 0.3370 0.111 Uiso 1 1 calc R
H7C H 0.6406 0.1494 0.4716 0.111 Uiso 1 1 calc R
C8 C 1.0687(3) 0.1468(3) 0.7360(5) 0.0219(8) Uani 1 1 d .
H8 H 1.0989 0.1448 0.6335 0.026 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
Zn Zn 0.2839 1.4301 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
O1 Zn1 O2 86.68(11) . 6_547
O1 Zn1 O5 178.94(12) . 2_645
O2 Zn1 O5 92.46(10) 6_547 2_645
O1 Zn1 O5 89.85(11) . 6_547
O2 Zn1 O5 94.21(11) 6_547 6_547
O5 Zn1 O5 89.60(13) 2_645 6_547
O1 Zn1 O4 92.93(11) . .
O2 Zn1 O4 171.15(11) 6_547 .
O5 Zn1 O4 88.01(10) 2_645 .
O5 Zn1 O4 94.63(10) 6_547 .
O1 Zn1 O3 89.05(12) . .
O2 Zn1 O3 85.68(12) 6_547 .
O5 Zn1 O3 91.50(11) 2_645 .
O5 Zn1 O3 178.90(11) 6_547 .
O4 Zn1 O3 85.48(12) . .
C1 O1 Zn1 127.3(2) . .
C1 O2 Zn1 131.1(3) . 5_667
C5 O3 Zn1 117.8(3) . .
C8 O4 Zn1 133.6(3) . .
C8 O5 Zn1 121.3(2) . 3_765
C8 O5 Zn1 124.6(2) . 5_667
Zn1 O5 Zn1 113.91(12) 3_765 5_667
C5 N1 C7 119.5(5) . .
C5 N1 C6 121.6(5) . .
C7 N1 C6 118.9(5) . .
O1 C1 O2 126.9(3) . .
O1 C1 C2 117.7(3) . .
O2 C1 C2 115.4(3) . .
C3 C2 C4 116.9(3) . 4_767
C3 C2 C1 116.6(3) . .
C4 C2 C1 126.4(3) 4_767 .
C4 C3 C2 122.0(4) . .
C3 C4 C2 121.1(4) . 4_767
C3 C4 Br1 115.7(3) . .
C2 C4 Br1 123.3(3) 4_767 .
O3 C5 N1 124.3(5) . .
O4 C8 O5 127.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.053(3) .
Zn1 O2 2.054(3) 6_547
Zn1 O5 2.106(3) 2_645
Zn1 O5 2.106(3) 6_547
Zn1 O4 2.114(3) .
Zn1 O3 2.144(3) .
Br1 C4 1.895(4) .
O1 C1 1.245(5) .
O2 C1 1.253(5) .
O2 Zn1 2.054(3) 5_667
O3 C5 1.237(6) .
O4 C8 1.236(5) .
O5 C8 1.273(5) .
O5 Zn1 2.106(2) 3_765
O5 Zn1 2.106(3) 5_667
N1 C5 1.314(6) .
N1 C7 1.447(9) .
N1 C6 1.458(8) .
C1 C2 1.513(5) .
C2 C3 1.396(5) .
C2 C4 1.400(5) 4_767
C3 C4 1.383(5) .
C4 C2 1.400(5) 4_767
