Diaquabis(ciprofloxacinato)manganese(II) 2,2'-bipyridine solvate tetrahydrate
Wang, Yan-Jun; Wang, Na; Hu, Rui-Ding; Lin, Qiu-Yue; Wang, Yun-Yun; Acta Crystallographica Section E 65 (2009) m783–; doi:10.1107/S1600536809021783

data_2222201
_publ_section_title
;
 Diaquabis(ciprofloxacinato)manganese(II) 2,2'-bipyridine solvate
 tetrahydrate
;
_journal_coeditor_code           AT2799
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m783
_journal_paper_doi               10.1107/S1600536809021783
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mn (C17 H17 F N3 O3)2 (H2 O)2], C10 H8 N2, 4H2 O'
_chemical_formula_moiety         'C34 H38 F2 Mn N6 O8, C10 H8 N2, 4(H2 O)'
_chemical_formula_sum            'C44 H54 F2 Mn N8 O12'
_chemical_formula_weight         979.89
_chemical_name_common
;
Diaquabis(ciprofloxacinato)manganese(II) 2,2'-bipyridine solvate dihydrate
;
_chemical_name_systematic
;
diaquabis[1-cyclopropyl-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                66.905(2)
_cell_angle_beta                 68.933(2)
_cell_angle_gamma                85.858(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0355(3)
_cell_length_b                   11.1409(3)
_cell_length_c                   11.8461(3)
_cell_measurement_reflns_used    2729
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      1.99
_cell_volume                     1133.22(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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14989
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             513
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.648
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5061
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0841
_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^)+(0.1334P)^2^+2.3765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2533
_refine_ls_wR_factor_ref         0.2738
_reflns_number_gt                3310
_reflns_number_total             5061
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2799.cif
_cod_data_source_block           I
_cod_database_code               2222201
_cod_database_fobs_code          2222201