Crystal structures of [Mn(bdc)(Hspar)~2~(H~2~O)~0.25~]·2H~2~O containing MnO~6+1~ capped trigonal prisms and [Cu(Hspar)~2~](bdc)·2H~2~O containing CuO~4~ squares (Hspar = sparfloxacin and bdc = benzene-1,4-dicarboxylate)
An, Zhe; Gao, Jing; Harrison, William T. A.; Acta Crystallographica Section E 72 (2016) 96–101; doi:10.1107/S205698901502424X

data_2241446
_publ_section_title
;
 Crystal structures of [Mn(bdc)(Hspar)~2~(H~2~O)~0.25~]&#x00B7;2H~2~O
 containing MnO~6+1~ capped trigonal prisms and
 [Cu(Hspar)~2~](bdc)&#x00B7;2H~2~O containing CuO~4~ squares (Hspar =
 sparfloxacin and bdc = benzene-1,4-dicarboxylate)
;
_journal_coeditor_code           SJ5492
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              96
_journal_page_last               101
_journal_paper_doi               10.1107/S205698901502424X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Mn (C8 H4 O4) (C19 H22 F2 N4 O3)2 (H2 O)0.25], 2H2 O'
_chemical_formula_moiety         'C46 H48.50 F4 Mn N8 O10.25, 2(H2 O)'
_chemical_formula_sum            'C46 H52.5 F4 Mn N8 O12.25'
_chemical_formula_weight         1044.40
_chemical_name_systematic
'0.25-Aqua(benzene-1,4-dicarboxylato-\k^2^<i>O</i>,<i>O</i>')bis(sparfloxacin-\k^2^<i>O</i>,<i>O</i>')manganese(II) dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1128(7)
_cell_length_b                   20.8621(12)
_cell_length_c                   17.6284(10)
_cell_measurement_reflns_used    3519
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.41
_cell_volume                     4618.4(4)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
SMART (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43573
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.9457
_exptl_absorpt_correction_T_min  0.9286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2174
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         10603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0624P)^2^+0.3922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                5832
_reflns_number_total             10603
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5492sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2241446--2241447.cif.

 Adding full bibliography for 2241446--2241447.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C46 H52.50 F4 Mn N8 O12.25'
_cod_database_code               2241446
_cod_database_fobs_code          2241446