Crystal structure of catena-poly-[(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate-κ 2 O,O′)-(μ2-4,4′-sulfonyldibenzoato-κ 4 O,O′:O′′,O′′′)zinc(II)] hemihydrate, C31H27ZnFN3O9.5S
Fan, Zhuo-Wen; Wang, Liang-Liang; Cui, Kuo; Meng, Ying; Liu, Ji-Zhi; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1203–1205; doi:10.1515/ncrs-2016-0132

data_8107145
_publ_section_title
;
 Crystal structure of
 catena-poly-[(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate-\k
 2 O,O&#x2032;)-(\m2-4,4&#x2032;-sulfonyldibenzoato-\k 4
 O,O&#x2032;:O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)zinc(II)]
 hemihydrate, C31H27ZnFN3O9.5S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1203
_journal_page_last               1205
_journal_paper_doi               10.1515/ncrs-2016-0132
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         '(C31 H26 F N3 O9 S Zn), 0.5H2 O'
_chemical_formula_sum            'C31 H27 F N3 O9.5 S Zn'
_chemical_formula_weight         710.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.998(3)
_cell_angle_beta                 109.121(3)
_cell_angle_gamma                112.773(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6434(4)
_cell_length_b                   12.6191(4)
_cell_length_c                   12.8532(5)
_cell_measurement_reflns_used    4242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3830
_cell_measurement_theta_min      3.0600
_cell_volume                     1465.16(11)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10610
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.75
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+1.0814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                4443
_reflns_number_total             5155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0132_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        1465.16(9)
_cod_database_code               8107145
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Ternary CH refined with riding coordinates:
 C11(H11)
3.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), N2(H2A,H2B)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C8(H8), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
 C27(H27), C29(H29), C30(H30)
;
_olex2_submission_special_instructions 'No special instructions were received'