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_7230728
_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       '\w 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/[\s^2^(Fo^2^)+(0.0562P)^2^+5.9960P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              71809
_olex2_submission_special_instructions 'No special instructions were received'