A water soluble Mn(ii) polymer with aqua metal bridges.
Fontanet, Mònica; Rodríguez, Montserrat; Romero, Isabel; Fontrodona, Xavier; Teixidor, Francesc; Viñas, Clara; Aliaga-Alcalde, Núria; Matějíček, Pavel; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7838–7841; doi:10.1039/c3dt00097d

data_7021366
_publ_section_title
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 A water soluble Mn(ii) polymer with aqua metal bridges.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7838
_journal_page_last               7841
_journal_paper_doi               10.1039/c3dt00097d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C8 H28 B20 Mn O5, H2O'
_chemical_formula_sum            'C8 H30 B20 Mn O6'
_chemical_formula_weight         493.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   13.21(2)
_cell_length_b                   28.04(4)
_cell_length_c                   7.569(12)
_cell_measurement_reflns_used    3702
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      21.62
_cell_measurement_theta_min      2.67
_cell_volume                     2804(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  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  0.1227
_diffrn_reflns_av_sigmaI/netI    0.1295
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            30645
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.693735
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.30(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6306
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.2081
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+0.2960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2613
_reflns_number_gt                2419
_reflns_number_total             6306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt00097d.txt
_cod_data_source_block           mfcl13
_cod_original_cell_volume        2804(8)
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7021366