Crystal structure of catena-poly[(μ2-benzene-1,4-dicarboxylato-κ2 O:O′)-(1-ethyl-6-fluoro-7-(4-methylpiperazin-1-ium-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylato-κ2 O,O′)zinc(II)] 1.25 hydrate, C25H26.5N3O8.25FZn
Hu, Yong-Jun; Jin, Lie; Zhu, Ling; Zhou, Tian; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 923–925; doi:10.1515/ncrs-2017-0082

data_8106722
_publ_section_title
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 Crystal structure of catena-poly[(\m2-benzene-1,4-dicarboxylato-\k2
 O:O&#x2032;)-(1-ethyl-6-fluoro-7-(4-methylpiperazin-1-ium-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylato-\k2
 O,O&#x2032;)zinc(II)] 1.25 hydrate, C25H26.5N3O8.25FZn
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_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              923
_journal_page_last               925
_journal_paper_doi               10.1515/ncrs-2017-0082
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C50 H48 F2 N6 O14 Zn2, 2.5(H2 O)'
_chemical_formula_sum            'C50 H53 F2 N6 O16.5 Zn2'
_chemical_formula_weight         1170.76
_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                105.984(5)
_cell_angle_beta                 109.785(6)
_cell_angle_gamma                93.257(4)
_cell_formula_units_Z            1
_cell_length_a                   10.2889(6)
_cell_length_b                   10.6034(5)
_cell_length_c                   12.9576(8)
_cell_measurement_reflns_used    3357
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2230
_cell_measurement_theta_min      3.0610
_cell_volume                     1261.06(14)
_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8432
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             605
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0268P)^2^+0.4314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                3772
_reflns_number_total             4431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0082_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        1261.05(12)
_cod_original_formula_sum        'C50 H53 F2 N6 O16.50 Zn2'
_cod_database_code               8106722
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O2W(0.25) H2WA(0.25) H2WB(0.25)
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Ternary CH refined with riding coordinates:
 N3(H3)
3.c Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
3.d Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C25(H25A,H25B,H25C)
3.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C14(H14), C17(H17), C20(H20), C28(H28), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'