Crystal structure of aqua(μ2-biphenyl-2,2′-dicarboxylato-κ3 O,O′:O′′)-(μ2-1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydroquinoline-3-carboxylato-κ2 O,O′)cadmium(II) 1.5 hydrate, C62H60N6Cd2O19F2
Zhu, Ling; Hu, Yong-Jun; An, Zhe; Zhou, Tian; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1123–1125; doi:10.1515/ncrs-2016-0085

data_8107120
_publ_section_title
;
 Crystal structure of aqua(\m2-biphenyl-2,2&#x2032;-dicarboxylato-\k3
 O,O&#x2032;:O&#x2032;&#x2032;)-(\m2-1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydroquinoline-3-carboxylato-\k2
 O,O&#x2032;)cadmium(II) 1.5 hydrate, C62H60N6Cd2O19F2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1123
_journal_page_last               1125
_journal_paper_doi               10.1515/ncrs-2016-0085
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C62 H56 Cd2 F2 N6 O16, 2(H2 O), 0.5(O2)'
_chemical_formula_sum            'C62 H60 Cd2 F2 N6 O19'
_chemical_formula_weight         1455.96
_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                70.103(4)
_cell_angle_beta                 80.201(4)
_cell_angle_gamma                68.648(4)
_cell_formula_units_Z            1
_cell_length_a                   9.749(4)
_cell_length_b                   12.884(5)
_cell_length_c                   13.869(5)
_cell_measurement_reflns_used    5264
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.909
_cell_measurement_theta_min      2.246
_cell_volume                     1523.5(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10537
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.8589
_exptl_absorpt_correction_T_min  0.8589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.925
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0549
_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^)+(0.1122P)^2^+1.2253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                4717
_reflns_number_total             5343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0085_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        1523.3(10)
_cod_database_code               8107120
_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. Rigid bond restraints
 O6, Cd1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: O11(0.25) O10(0.25)
4.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B)
4.b Ternary CH refined with riding coordinates:
 C5(H5)
4.c Secondary CH2 refined with riding coordinates:
 N27(H27A,H27B), C14(H14A,H14B), C17(H17A,H17B), C6(H6A,H6B), C15(H15A,H15B),
 C7(H7A,H7B), C16(H16A,H16B)
4.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C20(H20), C21(H21),
 C13(H13), C10(H10), C26(H26), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'