#------------------------------------------------------------------------------
#$Date: 2018-09-03 19:38:49 +0300 (Mon, 03 Sep 2018) $
#$Revision: 210357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/77/7017750.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_7017750
loop_
_publ_author_name
'Sarkar, Avijit'
'Ghosh, Aloke Kumar'
'Bertolasi, Valerio'
'Ray, Debashis'
_publ_section_title
;
 Coordination induced fluorescence enhancement and construction of a Zn(3)
 constellation through hydrolysis of ligand imine arms.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1889
_journal_page_last               1896
_journal_paper_doi               10.1039/c1dt11390a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C30 H44 Cl2 N4 O16 Zn'
_chemical_formula_weight         852.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 121.446(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.197(4)
_cell_length_b                   11.2209(15)
_cell_length_c                   16.045(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3870.2(10)
_computing_cell_refinement       Bruker
_computing_data_collection       Bruker
_computing_data_reduction        Bruker
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick,1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       /W-scan
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24987
_diffrn_reflns_theta_full        26.81
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         1.89
_diffrn_standards_interval_time  60
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0707
_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)+(0.0982P)²+14.3396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2147
_reflns_number_gt                2799
_reflns_number_total             4132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11390a.txt
_cod_data_source_block           drag039_0m
_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 

2018-07-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H88 Cl4 N8 O32 Zn2'
_cod_original_formula_weight         1705.98
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3870.1(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7017750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O1W O 0.1911(3) 0.3711(5) 0.1186(4) 0.1163(18) Uani 1 1 d .
O4 O 0.3115(3) 0.2815(4) 0.4591(4) 0.126(2) Uani 1 1 d .
O5 O 0.2828(4) 0.2814(10) 0.2999(6) 0.207(4) Uani 1 1 d .
O6 O 0.2140(4) 0.2297(10) 0.3324(7) 0.208(4) Uani 1 1 d .
O7 O 0.2947(6) 0.1106(7) 0.3770(8) 0.310(8) Uani 1 1 d .
C13 C 0.2144(5) 0.4732(8) 0.9088(15) 0.262(11) Uani 1 1 d .
H13A H 0.2162 0.5470 0.8789 0.314 Uiso 1 1 calc R
H13B H 0.2397 0.4864 0.9787 0.314 Uiso 1 1 calc R
H1' H 0.130(3) 0.405(7) 0.875(6) 0.12(3) Uiso 1 1 d .
H2' H -0.078(4) 0.104(8) 0.618(6) 0.12(4) Uiso 1 1 d .
H3' H 0.338(3) 0.256(7) 0.973(5) 0.11(3) Uiso 1 1 d .
Zn1 Zn 0.0000 0.21013(6) 0.7500 0.0469(3) Uani 1 2 d S
O1 O 0.05669(14) 0.3387(3) 0.8527(2) 0.0494(7) Uani 1 1 d .
N2 N -0.05064(18) 0.2184(3) 0.8205(3) 0.0526(9) Uani 1 1 d .
O2 O -0.0605(2) 0.0746(4) 0.6549(4) 0.0645(11) Uani 1 1 d .
C1 C 0.0314(2) 0.4324(4) 0.8642(3) 0.0434(10) Uani 1 1 d .
C2 C 0.0605(2) 0.5460(4) 0.8808(3) 0.0456(10) Uani 1 1 d .
C9 C -0.0577(2) 0.3168(4) 0.8540(4) 0.0551(12) Uani 1 1 d .
H9 H -0.0857 0.3169 0.8754 0.066 Uiso 1 1 calc R
C5 C -0.0507(2) 0.5338(5) 0.8746(4) 0.0572(12) Uani 1 1 d .
H5 H -0.0873 0.5291 0.8751 0.069 Uiso 1 1 calc R
C3 C 0.0322(2) 0.6490(4) 0.8909(3) 0.0525(11) Uani 1 1 d .
H3 H 0.0520 0.7220 0.9007 0.063 Uiso 1 1 calc R
C6 C -0.0262(2) 0.4285(4) 0.8617(3) 0.0477(10) Uani 1 1 d .
C8 C 0.1197(2) 0.5569(5) 0.8911(4) 0.0652(14) Uani 1 1 d .
H8 H 0.1371 0.6325 0.9006 0.078 Uiso 1 1 calc R
C4 C -0.0235(2) 0.6452(4) 0.8867(4) 0.0567(12) Uani 1 1 d .
O3 O 0.3443(2) 0.3371(5) 0.9884(3) 0.0917(14) Uani 1 1 d .
C12 C -0.0919(3) -0.0067(5) 0.6848(5) 0.0736(16) Uani 1 1 d .
H12A H -0.0616 -0.0619 0.7324 0.088 Uiso 1 1 calc R
H12B H -0.1219 -0.0528 0.6285 0.088 Uiso 1 1 calc R
C11 C -0.1250(3) 0.0544(5) 0.7283(5) 0.0730(16) Uani 1 1 d .
H11A H -0.1523 0.1146 0.6827 0.088 Uiso 1 1 calc R
H11B H -0.1508 -0.0038 0.7353 0.088 Uiso 1 1 calc R
C15 C 0.3058(3) 0.4137(6) 0.9118(5) 0.0818(18) Uani 1 1 d .
H15A H 0.3051 0.3899 0.8532 0.098 Uiso 1 1 calc R
H15B H 0.3219 0.4943 0.9281 0.098 Uiso 1 1 calc R
N1 N 0.1505(3) 0.4678(5) 0.8880(6) 0.097(2) Uani 1 1 d .
C10 C -0.0836(3) 0.1125(5) 0.8256(5) 0.0721(16) Uani 1 1 d .
H10A H -0.1086 0.1358 0.8527 0.086 Uiso 1 1 calc R
H10B H -0.0532 0.0548 0.8696 0.086 Uiso 1 1 calc R
C7 C -0.0538(3) 0.7555(5) 0.8980(5) 0.0778(17) Uani 1 1 d .
H7A H -0.0922 0.7338 0.8932 0.117 Uiso 1 1 calc R
H7B H -0.0620 0.8115 0.8474 0.117 Uiso 1 1 calc R
H7C H -0.0264 0.7911 0.9607 0.117 Uiso 1 1 calc R
C14 C 0.2407(4) 0.4102(7) 0.8934(11) 0.177(6) Uani 1 1 d .
H14A H 0.2146 0.3956 0.8237 0.213 Uiso 1 1 calc R
H14B H 0.2395 0.3371 0.9246 0.213 Uiso 1 1 calc R
Cl1 Cl 0.27524(9) 0.21962(15) 0.37166(14) 0.0919(6) 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 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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
C14 C13 N1 130.7(9) . .
O1 Zn1 O1 92.89(18) . 2_556
O1 Zn1 N2 92.13(14) . 2_556
O1 Zn1 N2 84.39(14) 2_556 2_556
O1 Zn1 N2 84.39(14) . .
O1 Zn1 N2 92.13(14) 2_556 .
N2 Zn1 N2 175.0(2) 2_556 .
O1 Zn1 O2 174.46(15) . .
O1 Zn1 O2 89.35(16) 2_556 .
N2 Zn1 O2 93.13(16) 2_556 .
N2 Zn1 O2 90.47(17) . .
O1 Zn1 O2 89.35(16) . 2_556
O1 Zn1 O2 174.46(15) 2_556 2_556
N2 Zn1 O2 90.47(16) 2_556 2_556
N2 Zn1 O2 93.13(16) . 2_556
O2 Zn1 O2 88.9(3) . 2_556
C1 O1 Zn1 119.3(3) . .
C9 N2 C10 117.7(4) . .
C9 N2 Zn1 121.3(3) . .
C10 N2 Zn1 120.7(3) . .
C12 O2 Zn1 121.7(4) . .
O1 C1 C2 120.8(4) . .
O1 C1 C6 122.6(4) . .
C2 C1 C6 116.6(4) . .
C3 C2 C8 118.7(4) . .
C3 C2 C1 120.8(4) . .
C8 C2 C1 120.4(4) . .
N2 C9 C6 126.1(4) . .
C4 C5 C6 123.9(4) . .
C4 C3 C2 122.4(4) . .
C5 C6 C1 119.3(4) . .
C5 C6 C9 118.5(4) . .
C1 C6 C9 122.0(4) . .
N1 C8 C2 123.4(5) . .
C3 C4 C5 116.9(4) . .
C3 C4 C7 122.4(5) . .
C5 C4 C7 120.6(5) . .
O2 C12 C11 113.5(4) . .
C10 C11 C12 115.4(5) . .
O3 C15 C14 110.1(7) . .
C8 N1 C13 125.1(5) . .
N2 C10 C11 113.5(5) . .
C13 C14 C15 132.2(9) . .
O7 Cl1 O6 114.4(8) . .
O7 Cl1 O4 112.0(5) . .
O6 Cl1 O4 115.0(5) . .
O7 Cl1 O5 107.6(9) . .
O6 Cl1 O5 100.6(6) . .
O4 Cl1 O5 105.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 Cl1 1.396(5) .
O5 Cl1 1.440(8) .
O6 Cl1 1.334(8) .
O7 Cl1 1.304(8) .
C13 C14 1.083(10) .
C13 N1 1.464(8) .
Zn1 O1 2.093(3) .
Zn1 O1 2.093(3) 2_556
Zn1 N2 2.103(4) 2_556
Zn1 N2 2.103(4) .
Zn1 O2 2.130(4) .
Zn1 O2 2.130(4) 2_556
O1 C1 1.291(5) .
N2 C9 1.281(6) .
N2 C10 1.476(6) .
O2 C12 1.442(7) .
C1 C2 1.425(6) .
C1 C6 1.432(6) .
C2 C3 1.411(6) .
C2 C8 1.417(7) .
C9 C6 1.454(6) .
C5 C4 1.389(7) .
C5 C6 1.398(6) .
C3 C4 1.370(7) .
C8 N1 1.282(7) .
C4 C7 1.515(7) .
O3 C15 1.395(8) .
C12 C11 1.504(8) .
C11 C10 1.500(9) .
C15 C14 1.507(8) .
