Syntheses and structures of a family of heterometallic pentanuclear [MnIII3LnNa] (Ln = Dy, Tb, Gd and Nd) complexes: H-bonding reduces the nuclearity from nine to five
Chandrasekhar, Vadapalli; Dey, Atanu; Das, Sourav; Kundu, Subrata; CrystEngComm 16 (2014) 1304–; doi:10.1039/c3ce41863d

data_7213648
_publ_section_title
;
 Syntheses and structures of a family of heterometallic pentanuclear
 [MnIII3LnNa] (Ln = Dy, Tb, Gd and Nd) complexes: H-bonding reduces the
 nuclearity from nine to five
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1304
_journal_paper_doi               10.1039/c3ce41863d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C56 H83 Mn3 N6 Na Nd O22, H2 O '
_chemical_formula_sum            'C56 H85 Mn3 N6 Na Nd O23'
_chemical_formula_weight         1542.35
_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                82.488(5)
_cell_angle_beta                 86.821(5)
_cell_angle_gamma                76.780(5)
_cell_formula_units_Z            2
_cell_length_a                   11.450(5)
_cell_length_b                   14.850(5)
_cell_length_c                   19.884(5)
_cell_measurement_reflns_used    7659
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.36
_cell_volume                     3262(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38289
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.381
_refine_diff_density_min         -5.164
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         11371
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0818
_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^)+(0.1640P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2757
_reflns_number_gt                6825
_reflns_number_total             11371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41863d.txt
_cod_data_source_block           Mn3NdNa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7213648