#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016103.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_7016103
loop_
_publ_author_name
'Saha Roy, Amit'
'Saha, Pinaki'
'Mitra, Partha'
'Sundar Maity, Shyam'
'Ghosh, Sanjib'
'Ghosh, Prasanta'
_publ_section_title
;
 Unsymmetrical diimine chelation to M(ii) (M = Zn, Cd, Pd):
 atropisomerism, pi-pi stacking and photoluminescence.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7375
_journal_page_last               7384
_journal_paper_doi               10.1039/c1dt10270b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C16 H18 Br2 N2 Zn'
_chemical_formula_weight         463.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 97.059(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2536(10)
_cell_length_b                   7.6218(11)
_cell_length_c                   12.3750(11)
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.66
_cell_volume                     866.18(17)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10081
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    6.025
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque rectangle'
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0281
_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)+(0.0406P)²+0.6791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                1534
_reflns_number_total             1645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10270b.txt
_cod_data_source_block           1c_CCDC_753978
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7016103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.75190(5) 0.2500 0.09782(3) 0.01940(15) Uani 1 2 d S . .
Br1 Br 0.85029(3) -0.01345(4) 0.16690(3) 0.03111(14) Uani 1 1 d . . .
N1 N 0.7117(4) 0.2500 -0.0680(3) 0.0211(7) Uani 1 2 d S . .
C2 C 0.5689(4) 0.2500 -0.1040(3) 0.0228(9) Uani 1 2 d S . .
C3 C 0.5196(5) 0.2500 -0.2141(4) 0.0378(13) Uani 1 2 d S . .
C4 C 0.6211(5) 0.2500 -0.2867(4) 0.0418(14) Uani 1 2 d S . .
C5 C 0.7659(5) 0.2500 -0.2505(4) 0.0394(12) Uani 1 2 d S . .
C6 C 0.8084(5) 0.2500 -0.1390(4) 0.0296(10) Uani 1 2 d S . .
C7 C 0.4711(5) 0.2500 -0.0198(3) 0.0230(9) Uani 1 2 d S . .
N8 N 0.5253(3) 0.2500 0.0799(3) 0.0183(7) Uani 1 2 d S . .
C9 C 0.4395(4) 0.2500 0.1679(3) 0.0196(8) Uani 1 2 d S . .
C10 C 0.2892(5) 0.2500 0.1566(3) 0.0287(10) Uani 1 2 d S . .
C11 C 0.2166(5) 0.2500 0.2486(4) 0.0325(11) Uani 1 2 d S . .
C12 C 0.2914(4) 0.2500 0.3525(3) 0.0232(9) Uani 1 2 d S . .
C13 C 0.4423(5) 0.2500 0.3619(3) 0.0290(10) Uani 1 2 d S . .
C14 C 0.5165(5) 0.2500 0.2717(3) 0.0265(10) Uani 1 2 d S . .
C15 C 0.2158(5) 0.2500 0.4563(3) 0.0327(11) Uani 1 2 d S . .
C16 C 0.0506(5) 0.2500 0.4304(4) 0.0491(16) Uani 1 2 d S . .
C17 C 0.2619(4) 0.0865(6) 0.5230(3) 0.0405(9) Uani 1 1 d . . .
H3 H 0.429(6) 0.2500 -0.230(4) 0.030(13) Uiso 1 2 d S . .
H4 H 0.591(6) 0.2500 -0.347(5) 0.043(16) Uiso 1 2 d S . .
H5 H 0.848(5) 0.2500 -0.299(4) 0.034(13) Uiso 1 2 d S . .
H6 H 0.910(6) 0.2500 -0.108(4) 0.032(13) Uiso 1 2 d S . .
H7 H 0.377(6) 0.2500 -0.042(4) 0.039(14) Uiso 1 2 d S . .
H10 H 0.230(5) 0.2500 0.086(4) 0.034(13) Uiso 1 2 d S . .
H11 H 0.119(6) 0.2500 0.245(4) 0.029(13) Uiso 1 2 d S . .
H13 H 0.508(5) 0.2500 0.445(4) 0.035(13) Uiso 1 2 d S . .
H14 H 0.616(6) 0.2500 0.281(4) 0.030(12) Uiso 1 2 d S . .
H16A H 0.014(4) 0.143(5) 0.385(3) 0.046(11) Uiso 1 1 d . . .
H16B H 0.019(5) 0.2500 0.499(4) 0.037(14) Uiso 1 2 d S . .
H17A H 0.215(4) 0.076(5) 0.588(3) 0.042(10) Uiso 1 1 d . . .
H17B H 0.229(4) -0.011(5) 0.480(3) 0.026(9) Uiso 1 1 d . . .
H17C H 0.363(5) 0.090(5) 0.543(3) 0.046(11) Uiso 1 1 d . . .
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N8 80.58(13) . . ?
N1 Zn1 Br1 112.63(3) . 4_565 ?
N8 Zn1 Br1 112.53(3) . 4_565 ?
N1 Zn1 Br1 112.63(3) . . ?
N8 Zn1 Br1 112.53(3) . . ?
Br1 Zn1 Br1 119.55(2) 4_565 . ?
C6 N1 C2 119.7(4) . . ?
C6 N1 Zn1 127.7(3) . . ?
C2 N1 Zn1 112.6(3) . . ?
N1 C2 C3 121.3(4) . . ?
N1 C2 C7 115.7(4) . . ?
C3 C2 C7 123.0(4) . . ?
C4 C3 C2 118.3(4) . . ?
C5 C4 C3 120.6(4) . . ?
C4 C5 C6 118.4(4) . . ?
N1 C6 C5 121.8(4) . . ?
N8 C7 C2 119.1(4) . . ?
C7 N8 C9 123.4(3) . . ?
C7 N8 Zn1 112.0(3) . . ?
C9 N8 Zn1 124.6(2) . . ?
C10 C9 C14 119.3(4) . . ?
C10 C9 N8 124.8(4) . . ?
C14 C9 N8 115.9(3) . . ?
C9 C10 C11 119.9(4) . . ?
C12 C11 C10 121.6(4) . . ?
C13 C12 C11 117.4(4) . . ?
C13 C12 C15 119.2(4) . . ?
C11 C12 C15 123.4(4) . . ?
C14 C13 C12 121.9(4) . . ?
C13 C14 C9 119.8(4) . . ?
C16 C15 C17 108.7(3) . 4_565 ?
C16 C15 C17 108.7(3) . . ?
C17 C15 C17 109.5(4) 4_565 . ?
C16 C15 C12 111.8(4) . . ?
C17 C15 C12 109.0(2) 4_565 . ?
C17 C15 C12 109.0(2) . . ?
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
Zn1 N1 2.040(3) . ?
Zn1 N8 2.082(3) . ?
Zn1 Br1 2.3238(4) 4_565 ?
Zn1 Br1 2.3238(4) . ?
N1 C6 1.329(5) . ?
N1 C2 1.341(5) . ?
C2 C3 1.383(6) . ?
C2 C7 1.462(5) . ?
C3 C4 1.377(7) . ?
C4 C5 1.360(7) . ?
C5 C6 1.387(6) . ?
C7 N8 1.273(5) . ?
N8 C9 1.424(5) . ?
C9 C10 1.381(6) . ?
C9 C14 1.390(6) . ?
C10 C11 1.391(6) . ?
C11 C12 1.384(6) . ?
C12 C13 1.387(6) . ?
C12 C15 1.536(5) . ?
C13 C14 1.380(6) . ?
C15 C16 1.523(7) . ?
C15 C17 1.526(5) 4_565 ?
C15 C17 1.526(5) . ?
