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_4510716
_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         'C33 H42 Mn2 N6 O8, C4 O4, 4(H2 O)'
_chemical_formula_sum            'C37 H50 Mn2 N6 O16'
_chemical_formula_weight         944.70
_chemical_name_common            {[Mn2(tppen)(H2O)4(adc)](adc).4H2O}n
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 107.310(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5375(9)
_cell_length_b                   8.1374(4)
_cell_length_c                   19.3409(9)
_cell_measurement_reflns_used    148
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      22.9586
_cell_measurement_theta_min      2.8755
_cell_volume                     2184.4(2)
_computing_cell_refinement       'APEX2 v2010.11-3 (Bruker AXS)'
_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      200.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10746
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.21
_diffrn_source                   'fine focus'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0489P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2570
_reflns_number_total             3854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400507n_si_002.cif
_cod_data_source_block           5
_cod_database_code               4510716