#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:35:15 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/07/7230728.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_7230728
loop_
_publ_author_name
'Colinas, Ian R.'
'Rojas-Andrade, Mauricio D.'
'Chakraborty, Indranil'
'Oliver, Scott R. J.'
_publ_section_title
;
 Two structurally diverse Zn-based coordination polymers with excellent
 antibacterial activity
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3353
_journal_paper_doi               10.1039/C8CE00394G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C24 H22 N4 O4 Zn1.5, Cl O4, H2 O'
_chemical_formula_sum            'C24 H24 Cl N4 O9 Zn1.5'
_chemical_formula_weight         645.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-04-23
_audit_creation_method
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-03-13 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                105.8550(10)
_cell_angle_beta                 108.9750(10)
_cell_angle_gamma                101.1960(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3806(10)
_cell_length_b                   11.4717(10)
_cell_length_c                   11.9184(10)
_cell_measurement_reflns_used    6214
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.702
_cell_measurement_theta_min      2.843
_cell_volume                     1345.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9444
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        24.709
_diffrn_reflns_theta_max         24.709
_diffrn_reflns_theta_min         2.842
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.714
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0562P)²+5.9960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1408
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4144
_reflns_number_total             4493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00394g2.cif
_cod_data_source_block           xsc1660_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230727--7230728.cif.
;
_cod_original_formula_sum        'C24 H24 Cl N4 O9 Zn1.50'
_cod_database_code               7230728
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C23(H23), C1(H1), C9(H9), C8(H8), C24(H24), C10(H10), C5(H5),
 C11(H11), C7(H7), C12(H12), C14(H14), C15(H15), C4(H4), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn2 Zn 1.000000 0.500000 0.500000 0.02424(19) Uani 1 2 d S T P
Zn1 Zn 0.80981(5) 0.51659(5) 0.71021(5) 0.02967(18) Uani 1 1 d . . .
Cl03 Cl 0.46723(16) 0.04735(16) 0.77486(18) 0.0722(5) Uani 1 1 d . . .
O2 O 0.6526(5) 0.4374(4) 0.5337(4) 0.0636(12) Uani 1 1 d . . .
O1 O 0.9963(4) 0.5933(3) 0.8584(4) 0.0560(11) Uani 1 1 d . . .
N1 N 0.8109(4) 0.7102(4) 0.7166(4) 0.0351(9) Uani 1 1 d . . .
N4 N 1.0039(4) 0.3112(3) 0.4988(3) 0.0298(8) Uani 1 1 d . . .
N3 N 0.6936(4) 0.5169(4) 0.8205(4) 0.0344(9) Uani 1 1 d . . .
N2 N 0.8158(4) 1.3267(3) 0.7098(4) 0.0334(8) Uani 1 1 d . . .
C22 C 1.0016(4) 0.0648(4) 0.4994(4) 0.0313(10) Uani 1 1 d . . .
C3 C 0.8112(5) 0.9554(4) 0.7186(5) 0.0348(10) Uani 1 1 d . . .
C2 C 0.9173(5) 0.9356(5) 0.8012(5) 0.0428(12) Uani 1 1 d . . .
H2 H 0.990591 1.004182 0.859097 0.051 Uiso 1 1 calc R . .
C23 C 0.9101(5) 0.0850(5) 0.4038(5) 0.0439(12) Uani 1 1 d . . .
H23 H 0.844781 0.015508 0.336381 0.053 Uiso 1 1 calc R . .
C6 C 0.8130(5) 1.0840(4) 0.7168(4) 0.0340(10) Uani 1 1 d . . .
C13 C 0.5405(5) 0.5041(4) 0.9621(4) 0.0337(10) Uani 1 1 d . . .
C1 C 0.9129(5) 0.8142(5) 0.7965(5) 0.0424(12) Uani 1 1 d . . .
H1 H 0.985143 0.803149 0.852167 0.051 Uiso 1 1 calc R . .
C9 C 0.7466(5) 1.2210(5) 0.6068(5) 0.0418(12) Uani 1 1 d . . .
H9 H 0.698768 1.229495 0.531306 0.050 Uiso 1 1 calc R . .
C8 C 0.8832(5) 1.3107(5) 0.8166(5) 0.0427(12) Uani 1 1 d . . .
H8 H 0.931506 1.382806 0.889819 0.051 Uiso 1 1 calc R . .
C24 C 0.9141(5) 0.2064(5) 0.4068(5) 0.0434(12) Uani 1 1 d . . .
H24 H 0.850259 0.215704 0.340652 0.052 Uiso 1 1 calc R . .
C10 C 0.7423(6) 1.1003(5) 0.6067(5) 0.0433(12) Uani 1 1 d . . .
H10 H 0.692004 1.029730 0.532481 0.052 Uiso 1 1 calc R . .
C5 C 0.7081(5) 0.7301(5) 0.6392(6) 0.0475(13) Uani 1 1 d . . .
H5 H 0.635168 0.660102 0.583867 0.057 Uiso 1 1 calc R . .
C11 C 0.7116(6) 0.6164(5) 0.9194(5) 0.0485(13) Uani 1 1 d . . .
H11 H 0.777127 0.691428 0.941409 0.058 Uiso 1 1 calc R . .
C16 C 1.0753(6) 0.5960(4) 0.8076(5) 0.0430(12) Uani 1 1 d . . .
C7 C 0.8849(6) 1.1942(5) 0.8242(5) 0.0440(12) Uani 1 1 d . . .
H7 H 0.934040 1.188573 0.900796 0.053 Uiso 1 1 calc R . .
C12 C 0.6382(6) 0.6146(5) 0.9916(5) 0.0511(14) Uani 1 1 d . . .
H12 H 0.654222 0.687437 1.059821 0.061 Uiso 1 1 calc R . .
C14 C 0.5198(5) 0.4025(5) 0.8567(5) 0.0456(13) Uani 1 1 d . . .
H14 H 0.453502 0.326986 0.831134 0.055 Uiso 1 1 calc R . .
C15 C 0.5966(5) 0.4116(5) 0.7887(5) 0.0455(13) Uani 1 1 d . . .
H15 H 0.580093 0.341429 0.717708 0.055 Uiso 1 1 calc R . .
C4 C 0.7047(5) 0.8481(5) 0.6373(6) 0.0499(14) Uani 1 1 d . . .
H4 H 0.630689 0.856519 0.581312 0.060 Uiso 1 1 calc R . .
C20 C 1.0928(6) 0.2920(5) 0.5907(6) 0.0639(19) Uani 1 1 d . . .
H20 H 1.157313 0.363096 0.656813 0.077 Uiso 1 1 calc R . .
O6 O 0.4118(8) -0.0789(6) 0.7119(9) 0.165(4) Uani 1 1 d . . .
C21 C 1.0954(6) 0.1742(5) 0.5939(6) 0.068(2) Uani 1 1 d . . .
H21 H 1.161084 0.167674 0.660610 0.082 Uiso 1 1 calc R . .
O5 O 0.3983(9) 0.1012(7) 0.8390(10) 0.162(4) Uani 1 1 d . . .
O7 O 0.4515(10) 0.1081(7) 0.6828(7) 0.167(4) Uani 1 1 d . . .
C17 C 1.2144(7) 0.6458(10) 0.8911(9) 0.101(3) Uani 1 1 d . . .
H17A H 1.229154 0.717471 0.964079 0.151 Uiso 1 1 calc GR . .
H17B H 1.263785 0.672214 0.845661 0.151 Uiso 1 1 calc GR . .
H17C H 1.241759 0.580483 0.918349 0.151 Uiso 1 1 calc GR . .
O9 O 0.2455(8) 0.0401(12) 0.9804(11) 0.158(3) Uani 1 1 d . . .
H9A H 0.320807 0.085455 1.037552 0.236 Uiso 1 1 d G . .
H9B H 0.245033 -0.036490 0.951309 0.236 Uiso 1 1 d G . .
O8 O 0.5963(6) 0.0844(9) 0.8504(8) 0.158(3) Uani 1 1 d . . .
C18 C 0.6918(5) 0.4256(5) 0.4469(6) 0.0437(13) Uani 1 1 d . . .
O4 O 0.8062(5) 0.4510(5) 0.4640(10) 0.169(4) Uani 1 1 d . . .
C19 C 0.5933(9) 0.3760(8) 0.3163(7) 0.090(3) Uani 1 1 d . . .
H19A H 0.544627 0.289061 0.295191 0.135 Uiso 1 1 calc GR . .
H19B H 0.635659 0.379798 0.259096 0.135 Uiso 1 1 calc GR . .
H19C H 0.535006 0.426372 0.308956 0.135 Uiso 1 1 calc GR . .
O3 O 1.0379(9) 0.5596(5) 0.6927(4) 0.149(4) 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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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
N4 Zn2 N4 180.0 2_766 .
O4 Zn2 N4 89.25(16) . 2_766
O4 Zn2 N4 89.25(16) 2_766 .
O4 Zn2 N4 90.75(17) . .
O4 Zn2 N4 90.75(17) 2_766 2_766
O4 Zn2 O4 180.0(3) . 2_766
O4 Zn2 O3 92.1(4) . 2_766
O4 Zn2 O3 87.9(4) . .
O4 Zn2 O3 92.1(4) 2_766 .
O4 Zn2 O3 87.9(4) 2_766 2_766
O3 Zn2 N4 90.13(16) 2_766 .
O3 Zn2 N4 90.13(16) . 2_766
O3 Zn2 N4 89.87(16) . .
O3 Zn2 N4 89.86(16) 2_766 2_766
O3 Zn2 O3 180.0 . 2_766
O2 Zn1 O1 165.00(19) . .
O2 Zn1 N1 90.99(15) . .
O2 Zn1 N3 95.72(18) . .
O2 Zn1 N2 91.08(15) . 1_545
O1 Zn1 N1 89.38(15) . .
O1 Zn1 N3 99.27(17) . .
O1 Zn1 N2 88.50(14) . 1_545
N3 Zn1 N1 91.30(14) . .
N3 Zn1 N2 88.94(14) . 1_545
N2 Zn1 N1 177.88(15) 1_545 .
O6 Cl03 O5 113.0(6) . .
O6 Cl03 O7 108.1(5) . .
O6 Cl03 O8 114.9(6) . .
O5 Cl03 O7 99.8(6) . .
O8 Cl03 O5 111.6(6) . .
O8 Cl03 O7 108.2(6) . .
C18 O2 Zn1 110.5(4) . .
C16 O1 Zn1 106.4(4) . .
C1 N1 Zn1 122.8(3) . .
C5 N1 Zn1 121.0(3) . .
C5 N1 C1 116.2(4) . .
C24 N4 Zn2 121.6(3) . .
C24 N4 C20 115.4(4) . .
C20 N4 Zn2 122.9(3) . .
C11 N3 Zn1 123.8(3) . .
C11 N3 C15 117.1(4) . .
C15 N3 Zn1 119.1(3) . .
C9 N2 Zn1 122.4(3) . 1_565
C9 N2 C8 116.6(4) . .
C8 N2 Zn1 120.9(3) . 1_565
C23 C22 C22 122.3(5) . 2_756
C23 C22 C21 114.9(4) . .
C21 C22 C22 122.8(5) . 2_756
C2 C3 C6 121.5(4) . .
C4 C3 C2 116.6(4) . .
C4 C3 C6 121.9(4) . .
C3 C2 H2 120.3 . .
C1 C2 C3 119.4(5) . .
C1 C2 H2 120.3 . .
C22 C23 H23 119.6 . .
C24 C23 C22 120.9(5) . .
C24 C23 H23 119.6 . .
C10 C6 C3 120.9(4) . .
C10 C6 C7 116.6(4) . .
C7 C6 C3 122.4(4) . .
C12 C13 C13 122.3(5) . 2_667
C14 C13 C13 121.5(5) . 2_667
C14 C13 C12 116.3(4) . .
N1 C1 C2 124.2(5) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
N2 C9 H9 118.3 . .
N2 C9 C10 123.4(5) . .
C10 C9 H9 118.3 . .
N2 C8 H8 118.2 . .
N2 C8 C7 123.7(5) . .
C7 C8 H8 118.2 . .
N4 C24 C23 123.8(4) . .
N4 C24 H24 118.1 . .
C23 C24 H24 118.1 . .
C6 C10 H10 120.0 . .
C9 C10 C6 120.0(5) . .
C9 C10 H10 120.0 . .
N1 C5 H5 118.3 . .
N1 C5 C4 123.4(5) . .
C4 C5 H5 118.3 . .
N3 C11 H11 118.3 . .
N3 C11 C12 123.4(5) . .
C12 C11 H11 118.3 . .
O1 C16 C17 117.6(6) . .
O3 C16 O1 120.8(7) . .
O3 C16 C17 121.6(8) . .
C6 C7 H7 120.1 . .
C8 C7 C6 119.8(5) . .
C8 C7 H7 120.1 . .
C13 C12 H12 120.1 . .
C11 C12 C13 119.9(5) . .
C11 C12 H12 120.1 . .
C13 C14 H14 119.7 . .
C13 C14 C15 120.6(5) . .
C15 C14 H14 119.7 . .
N3 C15 C14 122.8(5) . .
N3 C15 H15 118.6 . .
C14 C15 H15 118.6 . .
C3 C4 H4 119.9 . .
C5 C4 C3 120.3(5) . .
C5 C4 H4 119.9 . .
N4 C20 H20 118.0 . .
N4 C20 C21 124.1(5) . .
C21 C20 H20 118.0 . .
C22 C21 H21 119.6 . .
C20 C21 C22 120.9(5) . .
C20 C21 H21 119.6 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
H9A O9 H9B 109.5 . .
O2 C18 C19 117.5(6) . .
O4 C18 O2 124.0(8) . .
O4 C18 C19 118.5(8) . .
C18 O4 Zn2 177.4(8) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 O3 Zn2 172.3(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn2 N4 2.171(3) .
Zn2 N4 2.171(3) 2_766
Zn2 O4 2.034(4) 2_766
Zn2 O4 2.034(4) .
Zn2 O3 2.077(4) .
Zn2 O3 2.077(4) 2_766
Zn1 O2 2.081(4) .
Zn1 O1 2.094(4) .
Zn1 N1 2.199(4) .
Zn1 N3 2.146(4) .
Zn1 N2 2.191(4) 1_545
Cl03 O6 1.342(6) .
Cl03 O5 1.379(7) .
Cl03 O7 1.436(8) .
Cl03 O8 1.355(7) .
O2 C18 1.238(7) .
O1 C16 1.236(7) .
N1 C1 1.342(7) .
N1 C5 1.337(7) .
N4 C24 1.329(6) .
N4 C20 1.330(6) .
N3 C11 1.323(6) .
N3 C15 1.334(6) .
N2 C9 1.336(6) .
N2 C8 1.338(6) .
C22 C22 1.485(8) 2_756
C22 C23 1.379(7) .
C22 C21 1.381(7) .
C3 C2 1.391(7) .
C3 C6 1.478(6) .
C3 C4 1.389(7) .
C2 H2 0.9300 .
C2 C1 1.368(7) .
C23 H23 0.9300 .
C23 C24 1.375(7) .
C6 C10 1.383(7) .
C6 C7 1.392(7) .
C13 C13 1.493(9) 2_667
C13 C12 1.386(7) .
C13 C14 1.376(7) .
C1 H1 0.9300 .
C9 H9 0.9300 .
C9 C10 1.376(7) .
C8 H8 0.9300 .
C8 C7 1.367(7) .
C24 H24 0.9300 .
C10 H10 0.9300 .
C5 H5 0.9300 .
C5 C4 1.368(7) .
C11 H11 0.9300 .
C11 C12 1.383(7) .
C16 C17 1.462(9) .
C16 O3 1.213(6) .
C7 H7 0.9300 .
C12 H12 0.9300 .
C14 H14 0.9300 .
C14 C15 1.380(7) .
C15 H15 0.9300 .
C4 H4 0.9300 .
C20 H20 0.9300 .
C20 C21 1.368(7) .
C21 H21 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
O9 H9A 0.8500 .
O9 H9B 0.8500 .
C18 O4 1.213(7) .
C18 C19 1.462(9) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
