Two structurally diverse Zn-based coordination polymers with excellent antibacterial activity
Colinas, Ian R.; Rojas-Andrade, Mauricio D.; Chakraborty, Indranil; Oliver, Scott R. J.; CrystEngComm 20 (2018) 3353–; doi:10.1039/C8CE00394G

data_7230727
_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
'1.5(C10 H16 N2 O4 Zn), 3(Cl O4), 3(C10 H8 N2), H2 O'
_chemical_formula_sum            'C45 H50 Cl3 N9 O19 Zn1.5'
_chemical_formula_weight         1225.34
_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
_audit_creation_date             2018-05-07
_audit_creation_method
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-05-21 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                106.412(7)
_cell_angle_beta                 98.879(6)
_cell_angle_gamma                105.061(6)
_cell_formula_units_Z            2
_cell_length_a                   11.314(6)
_cell_length_b                   15.217(9)
_cell_length_c                   17.158(10)
_cell_measurement_reflns_used    3513
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.879
_cell_measurement_theta_min      2.479
_cell_volume                     2652(3)
_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 0.897
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8480
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         2.479
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       plate
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         8480
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0672
_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/[\s^2^(Fo^2^)+(0.0827P)^2^+5.4215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6298
_reflns_number_total             8480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00394g2.cif
_cod_data_source_block           xsc1655_0m
_cod_depositor_comments
'Adding full bibliography for 7230727--7230728.cif.'
_cod_original_formula_sum        'C45 H50 Cl3 N9 O19 Zn1.50'
_cod_database_code               7230727
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.888(2)
 0.112(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O2-H2A = O2-H2B
 0.85 with sigma of 0.02
 O3-H3A = O3-H3B
 0.85 with sigma of 0.02
 O4-H4A = O4-H4B
 0.85 with sigma of 0.02
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 O6-H6A = O6-H6B
 0.85 with sigma of 0.02
 O19-H19A = O19-H19B
 0.85 with sigma of 0.02
 H2A-H2B
 1.34 with sigma of 0.04
 H3A-H3B
 1.34 with sigma of 0.04
 H4A-H4B
 1.34 with sigma of 0.04
 H5A-H5B
 1.34 with sigma of 0.04
 H6A-H6B
 1.34 with sigma of 0.04
 H19A-H19B
 1.34 with sigma of 0.04
 Zn1-H2A \\sim Zn1-H2B
 with sigma of 0.02
 Zn1-H3A \\sim Zn1-H3B
 with sigma of 0.02
 Zn1-H4A \\sim Zn1-H4B
 with sigma of 0.02
 Zn2-H5A \\sim Zn2-H5B
 with sigma of 0.02
 Zn2-H6A \\sim Zn2-H6B
 with sigma of 0.02
4.a Rotating group:
 O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C4(H4), C14(H14), C12(H12), C5(H5), C9(H9), C15(H15),
 C1(H1), C8(H8), C7(H7), C27(H27), C39(H39), C40(H40), C35(H35), C11(H11),
 C29(H29), C17(H17), C34(H34), C30(H30), C25(H25), C22(H22), C26(H26), C37(H37),
  C24(H24), C43(H43), C36(H36), C19(H19), C32(H32), C16(H16), C46(H46),
 C20(H20), C23(H23), C33(H33), C44(H44), C45(H45)
;
_shelx_res_checksum              61133
_olex2_submission_special_instructions 'No special instructions were received'