Structural Diversity of Mn(II) Complexes with Acetylene Dicarboxylate and Hexadentate Ancillary Ligands under Ambient Conditions: Effect of Methylene Chain Length on Coordination Architectures
Khullar, Sadhika; Mandal, Sanjay K.; Crystal Growth & Design 13 (2013) 3116–; doi:10.1021/cg400507n

data_4510713
_publ_section_title
;
 Structural Diversity of Mn(II) Complexes with Acetylene Dicarboxylate and
 Hexadentate Ancillary Ligands under Ambient Conditions: Effect of
 Methylene Chain Length on Coordination Architectures
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3116
_journal_paper_doi               10.1021/cg400507n
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C36 H36 N6 Mn2 O10, 2 (C H4 O)'
_chemical_formula_sum            'C38 H44 Mn2 N6 O12'
_chemical_formula_weight         886.67
_chemical_name_common            {[Mn2(tpbn)(adc)2(H2O)2].2CH3OH}n
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                64.9650(10)
_cell_angle_beta                 78.8000(10)
_cell_angle_gamma                78.3230(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0974(2)
_cell_length_b                   10.2305(2)
_cell_length_c                   11.0096(2)
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.1523
_cell_measurement_theta_min      2.3460
_cell_volume                     1001.55(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX 2 (Bruker)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12536
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0528P)^2^+0.8355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                3385
_reflns_number_total             3554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400507n_si_002.cif
_cod_data_source_block           1b
_cod_database_code               4510713