Poly[[bis[μ~2~-8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato]manganese(II)] dihydrate]
Huang, Jing; Hu, Wei-Ping; An, Zhe; Acta Crystallographica Section E 64 (2008) m547–; doi:10.1107/S1600536808006533

data_2217923
_publ_section_title
;Poly[[bis[\m~2~-8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato]manganese(II)]
 dihydrate]
;
_journal_coeditor_code           HB2703
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m547
_journal_paper_doi               10.1107/S1600536808006533
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C14 H16 N5 O3)2], 2H2 O'
_chemical_formula_moiety         'C28 H32 Mn N10 O6, 2(H2 O)'
_chemical_formula_sum            'C28 H36 Mn N10 O8'
_chemical_formula_weight         695.58
_chemical_name_systematic
;
Poly[[bis[\m~2~-8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-
dihydropyrido[2,3-d]pyrimidine-6-carboxylato]manganese(II)] dihydrate]
;
_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                 99.6170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0422(2)
_cell_length_b                   21.5673(8)
_cell_length_c                   12.7395(5)
_cell_measurement_reflns_used    4747
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.49
_cell_volume                     1636.80(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10030
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             718.0
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0605
_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^)+(0.1066P)^2^+1.0983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                3465
_reflns_number_total             3938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2703.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217923
_cod_database_fobs_code          2217923