<i>catena</i>-Poly[hexaaqua-1κ<i>O</i>,2κ<i>O</i>,3κ^4^<i>O</i>-(μ~4~-3,5-dicarboxylatopyrazol-1-ido-3':1:2:3κ^6^<i>O</i>^5^:<i>N</i>^1^,<i>O</i>^5'^:<i>N</i>^2^,<i>O</i>^3^:<i>O</i>^3'^)(μ~2~-3,5-dicarboxylatopyrazol-1-ido-1:2κ^4^<i>N</i>^2^,<i>O</i>^3^:<i>N</i>^1^,<i>O</i>^5^)-1,2-dicopper(II)-3-manganese(II)]
Zhou, Xin-Hui; Acta Crystallographica Section E 66 (2010) m1309–; doi:10.1107/S1600536810037542

data_2227420
_publ_section_title
;
 <i>catena</i>-Poly[hexaaqua-1\k<i>O</i>,2\k<i>O</i>,3\k^4^<i>O</i>-(\m~4~-3,5-dicarboxylatopyrazol-1-ido-3':1:2:3\k^6^<i>O</i>^5^:<i>N</i>^1^,<i>O</i>^5'^:<i>N</i>^2^,<i>O</i>^3^:<i>O</i>^3'^)(\m~2~-3,5-dicarboxylatopyrazol-1-ido-1:2\k^4^<i>N</i>^2^,<i>O</i>^3^:<i>N</i>^1^,<i>O</i>^5^)-1,2-dicopper(II)-3-manganese(II)]
;
_journal_coeditor_code           FJ2333
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1309
_journal_paper_doi               10.1107/S1600536810037542
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 Mn (C5 H N2 O4)2 (H2 O)6]'
_chemical_formula_moiety         'C10 H14 Cu2 Mn N4 O14'
_chemical_formula_sum            'C10 H14 Cu2 Mn N4 O14'
_chemical_formula_weight         596.27
_chemical_name_systematic
;
<i>catena</i>-Poly[hexaaqua-1\k<i>O</i>,2\k<i>O</i>,3\k^4^<i>O</i>-(\m~4~-
3,5-dicarboxylatopyrazol-1-ido-3':1:2:3\k^6^<i>O</i>^5^:<i>N</i>^1^,
<i>O</i>^5'^:<i>N</i>^2^,<i>O</i>^3^:<i>O</i>^3'^)(\m~2~-3,5-
dicarboxylatopyrazol-1-ido-1:2\k^4^<i>N</i>^2^,<i>O</i>^3^:<i>N</i>^1^,
<i>O</i>^5^)-1,2-dicopper(II)-3-manganese(II)]
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.778(3)
_cell_length_b                   13.0387(19)
_cell_length_c                   12.3800(18)
_cell_measurement_reflns_used    2617
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_cell_volume                     3515.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8862
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.194
_exptl_absorpt_correction_T_max  0.7004
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.641
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0422P)^2^+21.9067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                1562
_reflns_number_total             1779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fj2333.cif
_cod_data_source_block           I
_cod_original_cell_volume        3515.3(9)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2227420
_cod_database_fobs_code          2227420