Chair-Shaped MnII2LnIII4(Ln = Gd, Tb, Dy, Ho) Heterometallic Complexes Assembled from a Tricompartmental Aminobenzohydrazide Ligand
Chakraborty, Amit; Bag, Prasenjit; Goura, Joydeb; Bar, Arun Kumar; Sutter, Jean-Pascal; Chandrasekhar, Vadapalli; Crystal Growth & Design 15 (2015) 848–; doi:10.1021/cg501640y

data_4512606
_publ_section_title
;
 Chair-Shaped MnII2LnIII4(Ln = Gd, Tb, Dy, Ho) Heterometallic Complexes
 Assembled from a Tricompartmental Aminobenzohydrazide Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              848
_journal_paper_doi               10.1021/cg501640y
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C66 H76 Cl2 Gd4 Mn2 N6 O22'
_chemical_formula_weight         2115.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                107.624(5)
_cell_angle_beta                 94.648(5)
_cell_angle_gamma                108.890(5)
_cell_formula_units_Z            1
_cell_length_a                   11.687(5)
_cell_length_b                   14.276(5)
_cell_length_c                   14.847(5)
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.35
_cell_volume                     2189.2(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15264
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.529
_exptl_absorpt_coefficient_mu    3.391
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_platon_squeeze_details
;
;
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5521
_reflns_number_total             8072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501640y_si_002.cif
_cod_data_source_block           Mn2Gd4
_cod_depositor_comments
'Adding full bibliography for 4512606--4512609.cif.'
_cod_database_code               4512606
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.667
_shelxl_version_number           2014-3
_shelx_res_checksum              56621
_shelx_hkl_checksum              86411