#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:19:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180178 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/74/7107436.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_7107436
loop_
_publ_author_name
'Mangayarkarasi Nagarathinam'
'Anjana Chanthapally'
'Saul Lapidus'
'Peter W. Stephens'
'Jagadese J. Vittal'
_publ_section_title
;
 Mechanochemical Reactions of Coordination Polymers by Grinding with KBr
;
_journal_name_full               Chem.Commun.
_journal_page_first              2585
_journal_paper_doi               10.1039/c2cc17358a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C12 H10 Br2 N2 Zn'
_chemical_formula_weight         407.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.2090(10)
_cell_angle_beta                 87.5910(10)
_cell_angle_gamma                88.3970(10)
_cell_formula_units_Z            2
_cell_length_a                   5.4726(3)
_cell_length_b                   7.8082(5)
_cell_length_c                   15.6005(10)
_cell_measurement_reflns_used    3651
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.68
_cell_volume                     649.39(7)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8488
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    8.021
_exptl_absorpt_correction_T_max  0.5010
_exptl_absorpt_correction_T_min  0.3602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0327
_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)+(0.0389P)²+0.5605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                2652
_reflns_number_total             2972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17358a.txt
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.34607(7) 0.50011(5) 0.74371(2) 0.01489(10) Uani 1 1 d .
Br1 Br 0.61554(6) 0.34343(4) 0.66653(2) 0.01932(10) Uani 1 1 d .
Br2 Br 0.45022(6) 0.68965(4) 0.83703(2) 0.01999(10) Uani 1 1 d .
N1 N 0.1191(5) 0.3225(4) 0.82362(18) 0.0166(6) Uani 1 1 d .
N2 N 0.1275(5) 0.6587(4) 0.65468(18) 0.0161(6) Uani 1 1 d .
C1 C 0.1144(6) 0.1521(4) 0.8208(2) 0.0187(7) Uani 1 1 d .
H1 H 0.2287 0.1087 0.7829 0.022 Uiso 1 1 calc R
C2 C -0.0518(6) 0.0370(4) 0.8713(2) 0.0195(7) Uani 1 1 d .
H2 H -0.0479 -0.0834 0.8686 0.023 Uiso 1 1 calc R
C3 C -0.2241(6) 0.0985(4) 0.9261(2) 0.0167(7) Uani 1 1 d .
C4 C -0.2155(6) 0.2742(5) 0.9292(2) 0.0204(7) Uani 1 1 d .
H4 H -0.3278 0.3215 0.9664 0.025 Uiso 1 1 calc R
C5 C -0.0434(6) 0.3797(4) 0.8782(2) 0.0199(7) Uani 1 1 d .
H5 H -0.0394 0.4994 0.8817 0.024 Uiso 1 1 calc R
C11 C -0.0311(7) 0.7679(5) 0.6841(2) 0.0210(7) Uani 1 1 d .
H11 H -0.0215 0.7789 0.7433 0.025 Uiso 1 1 calc R
C10 C -0.2084(7) 0.8658(5) 0.6330(2) 0.0223(7) Uani 1 1 d .
H10 H -0.3168 0.9416 0.6571 0.027 Uiso 1 1 calc R
C9 C -0.2264(6) 0.8524(4) 0.5462(2) 0.0174(7) Uani 1 1 d .
C8 C -0.0564(6) 0.7423(4) 0.5148(2) 0.0179(7) Uani 1 1 d .
H8 H -0.0586 0.7319 0.4553 0.021 Uiso 1 1 calc R
C7 C 0.1154(6) 0.6482(4) 0.5701(2) 0.0171(7) Uani 1 1 d .
H7 H 0.2289 0.5736 0.5475 0.021 Uiso 1 1 calc R
C6 C -0.4019(6) -0.0241(4) 0.9784(2) 0.0168(7) Uani 1 1 d .
H6 H -0.3750 -0.1460 0.9815 0.020 Uiso 1 1 calc R
C12 C -0.4129(6) 0.9477(4) 0.4881(2) 0.0180(7) Uani 1 1 d .
H12 H -0.4090 0.9338 0.4291 0.022 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'
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'
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
N2 Zn1 N1 106.31(11) .
N2 Zn1 Br1 108.09(8) .
N1 Zn1 Br1 107.84(8) .
N2 Zn1 Br2 102.57(8) .
N1 Zn1 Br2 102.99(8) .
Br1 Zn1 Br2 127.39(2) .
C5 N1 C1 117.5(3) .
C5 N1 Zn1 119.0(2) .
C1 N1 Zn1 123.4(2) .
C11 N2 C7 117.4(3) .
C11 N2 Zn1 118.1(2) .
C7 N2 Zn1 124.2(2) .
N1 C1 C2 122.3(3) .
C1 C2 C3 119.8(3) .
C4 C3 C2 117.3(3) .
C4 C3 C6 123.3(3) .
C2 C3 C6 119.4(3) .
C5 C4 C3 119.5(3) .
N1 C5 C4 123.5(3) .
N2 C11 C10 123.6(3) .
C11 C10 C9 119.4(3) .
C10 C9 C8 117.0(3) .
C10 C9 C12 123.0(3) .
C8 C9 C12 120.0(3) .
C7 C8 C9 120.1(3) .
N2 C7 C8 122.4(3) .
C6 C6 C3 124.5(4) 2_457
C12 C12 C9 124.9(4) 2_476
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.046(3) .
Zn1 N1 2.054(3) .
Zn1 Br1 2.3501(5) .
Zn1 Br2 2.3886(5) .
N1 C5 1.340(4) .
N1 C1 1.342(4) .
N2 C11 1.338(4) .
N2 C7 1.344(4) .
C1 C2 1.388(5) .
C2 C3 1.392(5) .
C3 C4 1.386(5) .
C3 C6 1.472(4) .
C4 C5 1.375(5) .
C11 C10 1.384(5) .
C10 C9 1.389(5) .
C9 C8 1.396(5) .
C9 C12 1.468(5) .
C8 C7 1.385(5) .
C6 C6 1.334(7) 2_457
C12 C12 1.332(7) 2_476
