#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/03/7220333.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_7220333
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 H23 Cl2 Hg N3 O7'
_chemical_formula_weight         881.06
_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                   26.7895(7)
_cell_length_b                   14.5479(4)
_cell_length_c                   15.1124(5)
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.70
_cell_volume                     5889.8(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       '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  0.0531
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25362
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    5.470
_exptl_absorpt_correction_T_max  0.3929
_exptl_absorpt_correction_T_min  0.2126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.374
_refine_diff_density_min         -11.939
_refine_diff_density_rms         0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.395
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      2.332
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1633
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_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          0.5056
_refine_ls_wR_factor_ref         0.5200
_reflns_number_gt                2417
_reflns_number_total             3128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00527b2.cif
_cod_data_source_block           1047017
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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               7220333
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_group
Hg1 Hg 0.63956(5) 1.0000 0.5000 0.0448(7) Uani 1 2 d S .
Cl1 Cl 0.6302(2) 0.9426(4) 0.3543(4) 0.0581(16) Uani 1 1 d . .
O1 O 0.8678(4) 0.8517(7) 0.7134(7) 0.022(2) Uani 1 1 d U .
O2 O 0.9087(5) 0.8475(8) 0.5823(8) 0.035(3) Uani 1 1 d U .
O3 O 1.0396(6) 0.8806(11) 0.9849(9) 0.037(3) Uani 1 1 d U .
O4 O 0.8025(10) 0.0000 0.5000 0.037(5) Uani 1 2 d SU .
H4A H 0.7892 0.0437 0.4725 0.044 Uiso 0.50 1 d PR .
H4B H 0.8130 0.0393 0.5363 0.044 Uiso 0.50 1 d PR .
N1 N 0.6805(5) 0.8556(9) 0.5584(9) 0.030(3) Uani 1 1 d U .
C1 C 0.6567(7) 0.7800(11) 0.5472(11) 0.031(3) Uani 1 1 d U .
H1A H 0.6251 0.7822 0.5189 0.037 Uiso 1 1 calc R .
C2 C 0.6754(6) 0.6924(10) 0.5751(9) 0.024(3) Uani 1 1 d U .
H2A H 0.6571 0.6377 0.5637 0.029 Uiso 1 1 calc R .
C3 C 0.7193(6) 0.6895(11) 0.6177(10) 0.023(3) Uani 1 1 d U .
H3A H 0.7305 0.6338 0.6439 0.028 Uiso 1 1 calc R .
C4 C 0.7489(5) 0.7702(10) 0.6233(9) 0.015(3) Uani 1 1 d U .
C5 C 0.7971(5) 0.7723(10) 0.6633(9) 0.019(3) Uani 1 1 d U .
H5A H 0.8118 0.7169 0.6840 0.023 Uiso 1 1 calc R .
C6 C 0.8213(6) 0.8502(10) 0.6718(9) 0.021(3) Uani 1 1 d U .
C7 C 0.8043(6) 0.9351(11) 0.6437(9) 0.026(3) Uani 1 1 d U .
H7A H 0.8240 0.9894 0.6435 0.031 Uiso 1 1 calc R .
C8 C 0.7521(8) 0.9308(14) 0.6141(13) 0.043(4) Uani 1 1 d U .
H8A H 0.7345 0.9870 0.6072 0.052 Uiso 1 1 calc R .
C9 C 0.7284(6) 0.8544(10) 0.5967(9) 0.020(3) Uani 1 1 d U .
C10 C 0.9088(5) 0.8549(9) 0.6623(9) 0.017(3) Uani 1 1 d U .
N2 N 1.0768(10) 0.9296(16) 1.3466(15) 0.021(5) Uani 0.50 1 d PU -1
C11 C 1.0444(13) 0.916(2) 1.402(2) 0.032(7) Uani 0.50 1 d PU -1
H11A H 1.0542 0.9187 1.4620 0.038 Uiso 0.50 1 calc PR -1
C12 C 0.9904(9) 0.8960(14) 1.3834(13) 0.012(5) Uani 0.50 1 d PU -1
H12A H 0.9661 0.8906 1.4290 0.014 Uiso 0.50 1 calc PR -1
C13 C 0.9792(11) 0.886(2) 1.2978(19) 0.019(6) Uani 0.50 1 d PU -1
H13A H 0.9455 0.8758 1.2814 0.023 Uiso 0.50 1 calc PR -1
C14 C 1.0151(9) 0.8907(18) 1.2323(16) 0.016(6) Uani 0.50 1 d PU -1
C15 C 1.0000 0.8814(14) 1.1395(13) 0.017(4) Uani 1 2 d SU .
H15A H 0.9666 0.8699 1.1215 0.020 Uiso 0.50 1 calc PR .
C16 C 1.0420(9) 0.8918(16) 1.0767(16) 0.010(5) Uani 0.50 1 d PU -1
C17 C 1.0897(10) 0.9200(18) 1.1013(16) 0.016(5) Uani 0.50 1 d PU -1
H17A H 1.1139 0.9319 1.0559 0.019 Uiso 0.50 1 d PR -1
C18 C 1.1032(12) 0.929(2) 1.1891(19) 0.021(6) Uani 0.50 1 d PU -1
H18A H 1.1363 0.9452 1.2083 0.025 Uiso 0.50 1 d PR -1
C19 C 1.0650(9) 0.9157(16) 1.2585(15) 0.010(5) Uani 0.50 1 d PU -1
C20 C 1.0000 0.8773(15) 0.9472(14) 0.024(4) Uani 1 2 d SU .
C21 C 1.0000 0.8521(12) 0.6678(11) 0.011(3) Uani 1 2 d SU .
H21A H 1.0000 0.8464 0.6052 0.014 Uiso 1 2 calc SR .
C22 C 0.9541(5) 0.8563(9) 0.7150(8) 0.016(3) Uani 1 1 d U .
C23 C 0.9552(5) 0.8646(8) 0.8037(8) 0.009(2) Uani 1 1 d U .
H23A H 0.9243 0.8693 0.8344 0.011 Uiso 1 1 calc R .
C24 C 1.0000 0.8668(14) 0.8535(13) 0.017(4) Uani 1 2 d SU .
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'
Cl Cl 0.1484 0.1585 '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
C17 Hg1 C17 110.4(13) 14_457 15_475
C17 Hg1 Cl1 136.3(7) 14_457 4_576
C17 Hg1 Cl1 32.5(6) 15_475 4_576
C17 Hg1 Cl1 32.5(6) 14_457 .
C17 Hg1 Cl1 136.3(7) 15_475 .
Cl1 Hg1 Cl1 167.9(3) 4_576 .
C17 Hg1 N1 115.6(7) 14_457 4_576
C17 Hg1 N1 93.6(7) 15_475 4_576
Cl1 Hg1 N1 94.5(3) 4_576 4_576
Cl1 Hg1 N1 90.8(3) . 4_576
C17 Hg1 N1 93.6(7) 14_457 .
C17 Hg1 N1 115.6(7) 15_475 .
Cl1 Hg1 N1 90.8(3) 4_576 .
Cl1 Hg1 N1 94.5(3) . .
N1 Hg1 N1 128.7(7) 4_576 .
C18 Cl1 C17 72(2) 14_457 14_457
C18 Cl1 Hg1 139.2(18) 14_457 .
C17 Cl1 Hg1 72.6(12) 14_457 .
C10 O1 C6 118.1(11) . .
C20 O3 C16 121.0(18) . .
H4A O4 H4B 87.2 . .
C1 N1 C9 119.7(14) . .
C1 N1 Hg1 116.9(11) . .
C9 N1 Hg1 123.3(9) . .
N1 C1 C2 123.5(16) . .
N1 C1 H1A 118.3 . .
C2 C1 H1A 118.3 . .
C3 C2 C1 118.4(14) . .
C3 C2 H2A 120.8 . .
C1 C2 H2A 120.8 . .
C2 C3 C4 119.4(14) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C9 C4 C3 119.1(13) . .
C9 C4 C5 117.3(13) . .
C3 C4 C5 123.2(13) . .
C6 C5 C4 120.5(13) . .
C6 C5 H5A 119.7 . .
C4 C5 H5A 119.8 . .
C5 C6 C7 125.3(14) . .
C5 C6 O1 120.0(13) . .
C7 C6 O1 114.7(12) . .
C6 C7 C8 111.6(14) . .
C6 C7 H7A 124.2 . .
C8 C7 H7A 124.2 . .
C9 C8 C7 124.0(17) . .
C9 C8 H8A 118.0 . .
C7 C8 H8A 118.0 . .
C8 C9 C4 119.6(15) . .
C8 C9 N1 121.0(15) . .
C4 C9 N1 119.1(12) . .
O2 C10 O1 124.6(13) . .
O2 C10 C22 123.3(13) . .
O1 C10 C22 111.7(11) . .
C11 N2 C19 118(3) . .
N2 C11 C12 126(3) . .
N2 C11 H11A 116.8 . .
C12 C11 H11A 116.8 . .
C13 C12 C11 114(2) . .
C13 C12 H12A 122.8 . .
C11 C12 H12A 122.8 . .
C12 C13 C14 122(3) . .
C12 C13 H13A 118.9 . .
C14 C13 H13A 118.9 . .
C13 C14 C19 117(2) . .
C13 C14 C15 119(2) . .
C19 C14 C15 122.9(19) . .
C14 C15 C14 32.1(19) 12_755 .
C14 C15 C16 113.2(14) 12_755 12_755
C14 C15 C16 144.5(16) . 12_755
C14 C15 C16 144.5(16) 12_755 .
C14 C15 C16 113.2(14) . .
C16 C15 C16 99(2) 12_755 .
C14 C15 H15A 91.7 12_755 .
C14 C15 H15A 123.4 . .
C16 C15 H15A 28.2 12_755 .
C16 C15 H15A 123.4 . .
C17 C16 O3 110(2) . .
C17 C16 C15 124(2) . .
O3 C16 C15 126(2) . .
Cl1 C17 C18 43.2(15) 14_557 .
Cl1 C17 C16 165(2) 14_557 .
C18 C17 C16 122(3) . .
Cl1 C17 Hg1 74.8(12) 14_557 14_557
C18 C17 Hg1 115(2) . 14_557
C16 C17 Hg1 119.7(17) . 14_557
Cl1 C17 H17A 76.2 14_557 .
C18 C17 H17A 119.4 . .
C16 C17 H17A 118.9 . .
Hg1 C17 H17A 19.6 14_557 .
Cl1 C18 C17 65.0(19) 14_557 .
Cl1 C18 C19 175(3) 14_557 .
C17 C18 C19 119(3) . .
Cl1 C18 H18A 58.8 14_557 .
C17 C18 H18A 123.8 . .
C19 C18 H18A 117.2 . .
N2 C19 C14 121(2) . .
N2 C19 C18 120(2) . .
C14 C19 C18 119(2) . .
O3 C20 O3 123(2) . 12_755
O3 C20 C24 118.3(11) . .
O3 C20 C24 118.3(11) 12_755 .
C22 C21 C22 119.5(16) . 12_755
C22 C21 H21A 120.2 . .
C22 C21 H21A 120.2 12_755 .
C23 C22 C21 119.1(13) . .
C23 C22 C10 124.3(13) . .
C21 C22 C10 116.5(12) . .
C22 C23 C24 123.2(13) . .
C22 C23 H23A 118.4 . .
C24 C23 H23A 118.4 . .
C23 C24 C23 115.8(17) . 12_755
C23 C24 C20 122.0(8) . .
C23 C24 C20 122.0(8) 12_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 C17 2.34(3) 14_457
Hg1 C17 2.34(3) 15_475
Hg1 Cl1 2.368(6) 4_576
Hg1 Cl1 2.368(6) .
Hg1 N1 2.529(13) 4_576
Hg1 N1 2.529(13) .
Cl1 C18 1.00(3) 14_457
Cl1 C17 1.32(3) 14_457
O1 C10 1.344(17) .
O1 C6 1.394(18) .
O2 C10 1.213(18) .
O3 C20 1.205(18) .
O3 C16 1.40(2) .
O4 H4A 0.8400 .
O4 H4B 0.8400 .
N1 C1 1.28(2) .
N1 C9 1.41(2) .
C1 C2 1.43(2) .
C1 H1A 0.9500 .
C2 C3 1.34(2) .
C2 H2A 0.9500 .
C3 C4 1.420(19) .
C3 H3A 0.9500 .
C4 C9 1.40(2) .
C4 C5 1.43(2) .
C5 C6 1.31(2) .
C5 H5A 0.9500 .
C6 C7 1.38(2) .
C7 C8 1.47(3) .
C7 H7A 0.9500 .
C8 C9 1.31(2) .
C8 H8A 0.9500 .
C10 C22 1.45(2) .
N2 C11 1.22(4) .
N2 C19 1.38(3) .
C11 C12 1.50(5) .
C11 H11A 0.9500 .
C12 C13 1.34(3) .
C12 H12A 0.9500 .
C13 C14 1.38(4) .
C13 H13A 0.9500 .
C14 C19 1.44(3) .
C14 C15 1.47(3) .
C15 C14 1.47(3) 12_755
C15 C16 1.48(3) 12_755
C15 C16 1.48(3) .
C15 H15A 0.9500 .
C16 C17 1.39(4) .
C17 Cl1 1.32(3) 14_557
C17 C18 1.38(4) .
C17 Hg1 2.34(3) 14_557
C17 H17A 0.9601 .
C18 Cl1 1.00(3) 14_557
C18 C19 1.48(4) .
C18 H18A 0.9601 .
C20 O3 1.205(18) 12_755
C20 C24 1.42(3) .
C21 C22 1.422(17) .
C21 C22 1.422(17) 12_755
C21 H21A 0.9500 .
C22 C23 1.346(17) .
C23 C24 1.418(17) .
C23 H23A 0.9500 .
C24 C23 1.418(17) 12_755
