Diaquabis(norfloxacinato)manganese(II) 2,2'-bipyridine solvate tetrahydrate
Wang, Yan-Jun; Lin, Qiu-Yue; Feng, Jie; Wang, Na; Acta Crystallographica Section E 65 (2009) m806–; doi:10.1107/S1600536809022831

data_2222212
_publ_section_title
;
 Diaquabis(norfloxacinato)manganese(II) 2,2'-bipyridine solvate
 tetrahydrate
;
_journal_coeditor_code           AT2812
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m806
_journal_paper_doi               10.1107/S1600536809022831
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mn (C16 H17 F1 N3 O3)2 (H2 O1)2], C10 H8 N2, 4H2 O'
_chemical_formula_moiety         'C32 H38 F2 Mn N6 O8, C10 H8 N2, 4(H2 O)'
_chemical_formula_sum            'C42 H54 F2 Mn N8 O12'
_chemical_formula_weight         955.87
_chemical_name_common
;
Diaquabis(norfloxacinato)manganese(II) 2,2'-bipyridine solvate tetrahydrate
;
_chemical_name_systematic
;
Diaquabis[1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-
3-carboxylato]manganese(II) 2,2'-bipyridine solvate tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.8440(10)
_cell_angle_beta                 93.398(2)
_cell_angle_gamma                97.258(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5179(4)
_cell_length_b                   11.4645(2)
_cell_length_c                   11.6617(2)
_cell_measurement_reflns_used    3687
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.01
_cell_volume                     1095.06(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            13676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             501
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1291P)^2^+0.9928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                3208
_reflns_number_total             3856
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2812.cif
_cod_data_source_block           I
_cod_original_cell_volume        1095.06(5)
_cod_database_code               2222212
_cod_database_fobs_code          2222212