Poly[bis[μ-1-cyclopropyl-6-fluoro-4-oxido-7-(1-piperazinyl)-1,4-dihydroquinoline-3-carboxylato]nickel(II)]
Zhe An; Lan-Ru Liu; Ya-Qin Liu; Acta Crystallographica Section E 64 (2008) m176–m176; doi:10.1107/S1600536807065555

data_2216997
_publ_section_title
Poly[bis[\m-1-cyclopropyl-6-fluoro-4-oxido-7-(1-piperazinyl)-1,4-dihydroquinoline-3-carboxylato]nickel(II)]
_journal_coeditor_code           CS2060
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m176
_journal_page_last               m176
_journal_paper_doi               10.1107/S1600536807065555
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C17 H17 F N3 O3)2]'
_chemical_formula_moiety         'C34 H34 F2 N6 Ni O6'
_chemical_formula_sum            'C34 H34 F2 N6 Ni O6'
_chemical_formula_weight         719.38
_chemical_name_systematic
;
Poly[bis[\m-1-cyclopropyl-6-fluoro-4-oxido-7-(1-piperazinyl)-1,4-\
dihydroquinoline-3-carboxylato]nickel(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.886(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9999(6)
_cell_length_b                   21.437(2)
_cell_length_c                   13.2287(14)
_cell_measurement_reflns_used    2967
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.47
_cell_volume                     1665.0(3)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8098
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_correction_T_min  0.8097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.924
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+3.3784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                2466
_reflns_number_total             2890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs2060.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216997
_cod_database_fobs_code          2216997