#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/03/7220334.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_7220334
loop_
_publ_author_name
'Kim, Byung Joo'
'Lee, Haeri'
'Noh, Tae Hwan'
'Jung, Ok-Sang'
_publ_section_title
;
 Interfacial effects of crystal surface through free quinolinyl groups on
 crystal organization and catalysis
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4281
_journal_paper_doi               10.1039/C5CE00527B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C36 H21 Br2 Hg N3 O6'
_chemical_formula_weight         951.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-09 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.8929(9)
_cell_length_b                   14.6597(4)
_cell_length_c                   15.0879(4)
_cell_measurement_reflns_used    2839
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.70
_cell_volume                     5948.3(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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       'φ and ω 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  0.0981
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47826
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    7.919
_exptl_absorpt_correction_T_max  0.6929
_exptl_absorpt_correction_T_min  0.2523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.578
_refine_diff_density_min         -7.158
_refine_diff_density_rms         0.625
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.931
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.1384
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4497
_refine_ls_wR_factor_ref         0.4686
_reflns_number_gt                2280
_reflns_number_total             3158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00527b2.cif
_cod_data_source_block           1047018
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220331--7220334.cif.
;
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               7220334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, 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
Hg1 Hg 0.64047(5) 0.5000 1.0000 0.0434(6) Uani 1 2 d S . .
Br1 Br 0.62943(11) 0.44234(19) 1.15337(17) 0.0531(9) Uani 1 1 d . A -1
O1 O 0.9076(5) 0.3492(9) 0.9178(9) 0.031(3) Uani 1 1 d U . .
O2 O 0.8690(4) 0.3507(7) 0.7873(7) 0.014(2) Uani 1 1 d U . .
O3 O 1.0405(5) 0.3820(10) 0.5149(9) 0.028(3) Uani 1 1 d U . .
N1 N 0.6836(5) 0.3573(9) 0.9452(9) 0.016(3) Uani 1 1 d U A .
C1 C 0.6587(6) 0.2801(11) 0.9542(11) 0.019(3) Uani 1 1 d U . .
H1A H 0.6279 0.2822 0.9849 0.022 Uiso 1 1 calc R A .
C2 C 0.6747(6) 0.1948(10) 0.9215(10) 0.013(3) Uani 1 1 d U A .
H2A H 0.6542 0.1423 0.9274 0.016 Uiso 1 1 calc R . .
C3 C 0.7203(6) 0.1890(12) 0.8809(12) 0.020(3) Uani 1 1 d U . .
H3A H 0.7322 0.1327 0.8579 0.024 Uiso 1 1 calc R A .
C4 C 0.7494(5) 0.2703(9) 0.8745(10) 0.008(3) Uani 1 1 d U A .
C5 C 0.7968(5) 0.2711(10) 0.8369(9) 0.009(3) Uani 1 1 d U . .
H5A H 0.8116 0.2158 0.8172 0.011 Uiso 1 1 calc R A .
C6 C 0.8216(6) 0.3506(10) 0.8286(10) 0.012(3) Uani 1 1 d U A .
C7 C 0.8039(7) 0.4330(13) 0.8587(12) 0.026(4) Uani 1 1 d U . .
H7A H 0.8232 0.4873 0.8561 0.031 Uiso 1 1 calc R A .
C8 C 0.7558(7) 0.4317(13) 0.8932(12) 0.026(4) Uani 1 1 d U A .
H8A H 0.7411 0.4880 0.9099 0.031 Uiso 1 1 calc R . .
C9 C 0.7285(5) 0.3534(10) 0.9043(10) 0.013(3) Uani 1 1 d U . .
C10 C 0.9086(5) 0.3517(10) 0.8387(10) 0.010(3) Uani 1 1 d U . .
C11 C 0.9542(5) 0.3543(9) 0.7863(9) 0.006(3) Uani 1 1 d U . .
C12 C 1.0000 0.3515(13) 0.8341(13) 0.005(4) Uani 1 2 d SU . .
H12A H 1.0000 0.3477 0.8970 0.006 Uiso 1 2 calc SR . .
C13 C 0.9546(5) 0.3626(8) 0.6952(8) 0.002(2) Uani 1 1 d U . .
H13A H 0.9241 0.3649 0.6635 0.002 Uiso 1 1 calc R . .
C14 C 1.0000 0.3677(13) 0.6489(12) 0.004(4) Uani 1 2 d SU . .
C15 C 1.0000 0.3800(15) 0.5528(15) 0.015(4) Uani 1 2 d SU . .
C16 C 1.0425(9) 0.3919(16) 0.4180(16) 0.001(5) Uani 0.50 1 d PU . .
C20 C 1.0000 0.3963(17) 0.1142(16) 0.020(5) Uani 1 2 d SU . .
H20A H 0.9771 0.3869 0.0672 0.025 Uiso 0.50 1 calc PR . .
N2 N 1.0788(11) 0.4332(18) 0.1571(18) 0.018(5) Uani 0.50 1 d PU . -1
C17 C 1.0081(7) 0.3802(14) 0.3581(13) 0.002(5) Uani 0.50 1 d PDU . -1
H17A H 0.9752 0.3637 0.3772 0.002 Uiso 0.50 1 d PR . -1
C18 C 1.0175(9) 0.3910(19) 0.2653(18) 0.006(5) Uani 0.50 1 d PU . -1
C19 C 0.9859(9) 0.3832(19) 0.2046(19) 0.010(6) Uani 0.50 1 d PU . -1
H19A H 0.9525 0.3685 0.2188 0.012 Uiso 0.50 1 calc PR . -1
C21 C 1.0478(12) 0.423(2) 0.098(2) 0.020(7) Uani 0.50 1 d PU . -1
H21A H 1.0576 0.4341 0.0387 0.024 Uiso 0.50 1 calc PR . -1
C22 C 1.0681(10) 0.4199(19) 0.2436(18) 0.007(5) Uani 0.50 1 d PU . -1
C23 C 1.1009(8) 0.4299(19) 0.3073(19) 0.009(5) Uani 0.50 1 d PDU . -1
H23A H 1.1337 0.4451 0.2895 0.010 Uiso 0.50 1 calc PR . -1
C24 C 1.0925(10) 0.4201(18) 0.4029(18) 0.007(5) Uani 0.50 1 d PU . -1
H24A H 1.1166 0.4308 0.4477 0.009 Uiso 0.50 1 calc PR . -1
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'
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
C24 Hg1 C24 111.0(14) 15_466 14_457
C24 Hg1 Br1 32.5(7) 15_466 4_567
C24 Hg1 Br1 135.0(7) 14_457 4_567
C24 Hg1 Br1 135.0(7) 15_466 .
C24 Hg1 Br1 32.5(7) 14_457 .
Br1 Hg1 Br1 166.26(15) 4_567 .
C24 Hg1 N1 92.6(7) 15_466 4_567
C24 Hg1 N1 118.3(8) 14_457 4_567
Br1 Hg1 N1 94.5(3) 4_567 4_567
Br1 Hg1 N1 91.8(3) . 4_567
C24 Hg1 N1 118.3(8) 15_466 .
C24 Hg1 N1 92.6(7) 14_457 .
Br1 Hg1 N1 91.8(3) 4_567 .
Br1 Hg1 N1 94.5(3) . .
N1 Hg1 N1 125.4(6) 4_567 .
C10 O2 C6 117.9(12) . .
C15 O3 C16 119.9(17) . .
C1 N1 C9 117.4(14) . .
C1 N1 Hg1 116.2(11) . .
C9 N1 Hg1 126.2(10) . .
N1 C1 C2 124.7(16) . .
N1 C1 H1A 117.6 . .
C2 C1 H1A 117.6 . .
C3 C2 C1 118.8(15) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
C2 C3 C4 117.9(15) . .
C2 C3 H3A 121.0 . .
C4 C3 H3A 121.1 . .
C5 C4 C9 119.0(13) . .
C5 C4 C3 122.4(13) . .
C9 C4 C3 118.6(13) . .
C6 C5 C4 119.8(13) . .
C6 C5 H5A 120.1 . .
C4 C5 H5A 120.1 . .
C5 C6 C7 123.9(15) . .
C5 C6 O2 119.0(13) . .
C7 C6 O2 117.1(14) . .
C6 C7 C8 115.6(16) . .
C6 C7 H7A 122.2 . .
C8 C7 H7A 122.2 . .
C9 C8 C7 123.7(17) . .
C9 C8 H8A 118.2 . .
C7 C8 H8A 118.2 . .
N1 C9 C8 119.8(14) . .
N1 C9 C4 122.3(13) . .
C8 C9 C4 117.9(14) . .
O1 C10 O2 124.6(14) . .
O1 C10 C11 124.2(14) . .
O2 C10 C11 111.2(12) . .
C13 C11 C12 119.8(13) . .
C13 C11 C10 123.3(13) . .
C12 C11 C10 116.8(13) . .
C11 C12 C11 119.3(18) 12_755 .
C11 C12 H12A 120.4 12_755 .
C11 C12 H12A 120.4 . .
C11 C13 C14 120.5(13) . .
C11 C13 H13A 119.8 . .
C14 C13 H13A 119.8 . .
C13 C14 C13 120.1(17) 12_755 .
C13 C14 C15 119.9(8) 12_755 .
C13 C14 C15 119.9(8) . .
O3 C15 O3 124(2) 12_755 .
O3 C15 C14 117.7(11) 12_755 .
O3 C15 C14 117.7(11) . .
C17 C16 C24 127(2) . .
C17 C16 O3 131(2) . .
C24 C16 O3 103(2) . .
C17 C16 C17 10.8(10) . 12_755
C24 C16 C17 136(2) . 12_755
O3 C16 C17 120.4(18) . 12_755
C21 C20 C21 141(3) . 12_755
C21 C20 C19 117(2) . .
C21 C20 C19 87.5(19) 12_755 .
C21 C20 C19 87.5(19) . 12_755
C21 C20 C19 117(2) 12_755 12_755
C19 C20 C19 31(2) . 12_755
C21 C20 H20A 121.4 . .
C21 C20 H20A 45.5 12_755 .
C19 C20 H20A 121.5 . .
C19 C20 H20A 150.0 12_755 .
C21 N2 C22 122(3) . .
C16 C17 C18 122(2) . .
C16 C17 C16 101(2) . 12_755
C18 C17 C16 132(2) . 12_755
C16 C17 H17A 118.5 . .
C18 C17 H17A 119.0 . .
C16 C17 H17A 25.7 12_755 .
C19 C18 C17 126(2) . .
C19 C18 C22 120(3) . .
C17 C18 C22 115(2) . .
C18 C19 C20 120(2) . .
C18 C19 H19A 119.9 . .
C20 C19 H19A 119.8 . .
N2 C21 C20 123(3) . .
N2 C21 H21A 118.4 . .
C20 C21 H21A 118.4 . .
C23 C22 N2 123(2) . .
C23 C22 C18 120(2) . .
N2 C22 C18 117(2) . .
C22 C23 C24 127(2) . .
C22 C23 H23A 116.4 . .
C24 C23 H23A 116.3 . .
C16 C24 C23 109(2) . .
C16 C24 Hg1 125.5(19) . 14_557
C23 C24 Hg1 119.7(17) . 14_557
C16 C24 H24A 125.3 . .
C23 C24 H24A 125.3 . .
Hg1 C24 H24A 21.5 14_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 C24 2.28(3) 15_466
Hg1 C24 2.28(3) 14_457
Hg1 Br1 2.481(3) 4_567
Hg1 Br1 2.481(3) .
Hg1 N1 2.531(13) 4_567
Hg1 N1 2.531(13) .
O1 C10 1.19(2) .
O2 C10 1.318(19) .
O2 C6 1.418(18) .
O3 C15 1.231(18) .
O3 C16 1.47(3) .
N1 C1 1.32(2) .
N1 C9 1.36(2) .
C1 C2 1.41(2) .
C1 H1A 0.9500 .
C2 C3 1.37(2) .
C2 H2A 0.9500 .
C3 C4 1.43(2) .
C3 H3A 0.9500 .
C4 C5 1.40(2) .
C4 C9 1.42(2) .
C5 C6 1.35(2) .
C5 H5A 0.9500 .
C6 C7 1.38(2) .
C7 C8 1.40(3) .
C7 H7A 0.9500 .
C8 C9 1.37(2) .
C8 H8A 0.9500 .
C10 C11 1.46(2) .
C11 C13 1.380(18) .
C11 C12 1.428(16) .
C12 C11 1.428(16) 12_755
C12 H12A 0.9500 .
C13 C14 1.408(16) .
C13 H13A 0.9500 .
C14 C13 1.408(16) 12_755
C14 C15 1.46(3) .
C15 O3 1.231(18) 12_755
C16 C17 1.31(3) .
C16 C24 1.42(4) .
C16 C17 1.64(3) 12_755
C20 C21 1.37(3) .
C20 C21 1.37(3) 12_755
C20 C19 1.43(4) .
C20 C19 1.43(4) 12_755
C20 H20A 0.9500 .
N2 C21 1.23(4) .
N2 C22 1.35(4) .
C17 C18 1.43(3) .
C17 C16 1.64(3) 12_755
C17 H17A 0.9599 .
C18 C19 1.25(4) .
C18 C22 1.46(4) .
C19 H19A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.31(4) .
C23 C24 1.47(4) .
C23 H23A 0.9500 .
C24 Hg1 2.28(3) 14_557
C24 H24A 0.9500 .
