#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:46:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180053 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/47/7034754.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_7034754
loop_
_publ_author_name
'Kim, Hyeun'
'Park, Minwoo'
'Lee, Haeri'
'Jung, Ok-Sang'
_publ_section_title
;
 Construction of helical coordination polymers via flexible conformers of
 bis(3-pyridyl)cyclotetramethylenesilane: metal(ii) and halogen effects on
 luminescence, thermolysis and catalysis.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8198
_journal_page_last               8204
_journal_paper_doi               10.1039/c5dt00774g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C14 H16 Br2 Hg N2 Si'
_chemical_formula_weight         600.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.101(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6956(4)
_cell_length_b                   8.1560(2)
_cell_length_c                   17.4487(5)
_cell_measurement_reflns_used    2721
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      3.07
_cell_volume                     1744.34(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_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  0.0478
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14391
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    13.465
_exptl_absorpt_correction_T_max  0.2949
_exptl_absorpt_correction_T_min  0.0772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0320
_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)+(0.0109P)²+4.3387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                2654
_reflns_number_total             3426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00774g2.cif
_cod_data_source_block           HgBr2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 7034751--7034754.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7034754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Hg1 Hg 0.76468(2) 0.25541(3) 0.013404(14) 0.04055(9) Uani 1 1 d .
Br1 Br 0.85889(6) 0.52236(8) 0.01493(4) 0.05204(19) Uani 1 1 d .
Br2 Br 0.71958(7) 0.03726(10) 0.09734(5) 0.0676(2) Uani 1 1 d .
Si1 Si 0.98300(13) 0.2065(2) -0.25877(9) 0.0342(4) Uani 1 1 d .
N1 N 0.8503(4) 0.1031(6) -0.0719(3) 0.0369(12) Uani 1 1 d .
N2 N 0.9073(4) -0.1504(6) -0.4302(3) 0.0415(12) Uani 1 1 d .
C1 C 0.8841(4) 0.1744(7) -0.1294(3) 0.0334(13) Uani 1 1 d .
H1A H 0.8681 0.2876 -0.1390 0.040 Uiso 1 1 calc R
C2 C 0.8739(5) -0.0556(7) -0.0577(3) 0.0398(15) Uani 1 1 d .
H2A H 0.8499 -0.1091 -0.0169 0.048 Uiso 1 1 calc R
C3 C 0.9310(5) -0.1433(7) -0.0996(4) 0.0410(15) Uani 1 1 d .
H3A H 0.9475 -0.2556 -0.0876 0.049 Uiso 1 1 calc R
C4 C 0.9645(5) -0.0681(7) -0.1593(4) 0.0395(15) Uani 1 1 d .
H4A H 1.0042 -0.1285 -0.1891 0.047 Uiso 1 1 calc R
C5 C 0.9408(4) 0.0966(7) -0.1765(3) 0.0322(13) Uani 1 1 d .
C6 C 0.8830(5) 0.3706(8) -0.3024(4) 0.0520(18) Uani 1 1 d .
H6A H 0.8625 0.3660 -0.3611 0.062 Uiso 1 1 calc R
H6B H 0.8163 0.3620 -0.2834 0.062 Uiso 1 1 calc R
C7 C 0.9443(9) 0.5214(11) -0.2731(11) 0.198(9) Uani 1 1 d .
H7A H 0.9236 0.6049 -0.3156 0.237 Uiso 1 1 calc R
H7B H 0.9185 0.5618 -0.2277 0.237 Uiso 1 1 calc R
C8 C 1.0582(7) 0.5155(8) -0.2489(5) 0.069(2) Uani 1 1 d .
H8A H 1.0841 0.5895 -0.2028 0.083 Uiso 1 1 calc R
H8B H 1.0876 0.5570 -0.2925 0.083 Uiso 1 1 calc R
C9 C 1.1034(5) 0.3441(7) -0.2260(4) 0.0449(16) Uani 1 1 d .
H9A H 1.1351 0.3358 -0.1679 0.054 Uiso 1 1 calc R
H9B H 1.1602 0.3162 -0.2534 0.054 Uiso 1 1 calc R
C10 C 0.9050(5) -0.0332(7) -0.3773(3) 0.0399(15) Uani 1 1 d .
H10A H 0.8362 -0.0020 -0.3700 0.048 Uiso 1 1 calc R
C11 C 1.0031(5) -0.1935(8) -0.4425(4) 0.0434(15) Uani 1 1 d .
H11A H 1.0049 -0.2753 -0.4809 0.052 Uiso 1 1 calc R
C12 C 1.0984(5) -0.1230(8) -0.4012(4) 0.0479(17) Uani 1 1 d .
H12A H 1.1658 -0.1560 -0.4105 0.058 Uiso 1 1 calc R
C13 C 1.0962(5) -0.0028(8) -0.3455(4) 0.0445(16) Uani 1 1 d .
H13A H 1.1623 0.0466 -0.3164 0.053 Uiso 1 1 calc R
C14 C 0.9978(5) 0.0458(7) -0.3321(3) 0.0343(14) Uani 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'
Si Si 0.0817 0.0704 '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'
Hg Hg -2.3894 9.2266 '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
N1 Hg1 N2 106.06(16) . 2_654
N1 Hg1 Br2 101.95(11) . .
N2 Hg1 Br2 105.88(12) 2_654 .
N1 Hg1 Br1 99.55(12) . .
N2 Hg1 Br1 94.89(12) 2_654 .
Br2 Hg1 Br1 144.40(3) . .
C9 Si1 C6 96.3(3) . .
C9 Si1 C14 114.3(3) . .
C6 Si1 C14 113.7(3) . .
C9 Si1 C5 115.2(3) . .
C6 Si1 C5 110.7(3) . .
C14 Si1 C5 106.6(3) . .
C1 N1 C2 117.6(5) . .
C1 N1 Hg1 122.0(4) . .
C2 N1 Hg1 120.1(4) . .
C10 N2 C11 119.0(5) . .
C10 N2 Hg1 117.7(4) . 2_644
C11 N2 Hg1 122.6(4) . 2_644
N1 C1 C5 124.8(5) . .
N1 C2 C3 122.4(6) . .
C2 C3 C4 119.3(6) . .
C3 C4 C5 120.3(6) . .
C1 C5 C4 115.6(5) . .
C1 C5 Si1 122.0(4) . .
C4 C5 Si1 122.3(4) . .
C7 C6 Si1 102.5(5) . .
C8 C7 C6 119.1(8) . .
C7 C8 C9 113.6(6) . .
C8 C9 Si1 104.4(5) . .
N2 C10 C14 123.7(6) . .
N2 C11 C12 121.6(6) . .
C11 C12 C13 119.5(6) . .
C12 C13 C14 120.3(6) . .
C13 C14 C10 116.0(5) . .
C13 C14 Si1 124.7(4) . .
C10 C14 Si1 119.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.404(5) .
Hg1 N2 2.411(5) 2_654
Hg1 Br2 2.4649(7) .
Hg1 Br1 2.4809(7) .
Si1 C9 1.862(6) .
Si1 C6 1.865(6) .
Si1 C14 1.875(6) .
Si1 C5 1.885(6) .
N1 C1 1.325(7) .
N1 C2 1.337(7) .
N2 C10 1.335(7) .
N2 C11 1.336(7) .
N2 Hg1 2.411(5) 2_644
C1 C5 1.381(7) .
C2 C3 1.360(8) .
C3 C4 1.368(8) .
C4 C5 1.392(8) .
C6 C7 1.474(12) .
C7 C8 1.398(13) .
C8 C9 1.525(9) .
C10 C14 1.394(8) .
C11 C12 1.363(8) .
C12 C13 1.386(8) .
C13 C14 1.387(8) .
