Construction of a robust pillared-layer framework based on the rare paddlewheel subunit [Mn(μ-O2CR)4L2]: synthesis, crystal structure and magnetic properties.
Gupta, Vijay; Khullar, Sadhika; Kumar, Sandeep; Mandal, Sanjay K.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16778–16784; doi:10.1039/c5dt02354h

data_7036159
_publ_section_title
;
 Construction of a robust pillared-layer framework based on the rare
 paddlewheel subunit [Mn(\m-O2CR)4L2]: synthesis, crystal structure and
 magnetic properties.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16778
_journal_page_last               16784
_journal_paper_doi               10.1039/c5dt02354h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C42 H36 Mn2 N2 O8 Si2'
_chemical_formula_sum            'C42 H36 Mn2 N2 O8 Si2'
_chemical_formula_weight         862.79
_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
_audit_update_record
;
2015-08-07 deposited with the CCDC.
2015-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                73.176(3)
_cell_angle_beta                 81.737(3)
_cell_angle_gamma                86.247(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6185(17)
_cell_length_b                   10.683(2)
_cell_length_c                   11.709(2)
_cell_measurement_reflns_used    2189
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      21.1802
_cell_measurement_theta_min      2.3901
_cell_volume                     1020.9(3)
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.0845
_diffrn_reflns_av_unetI/netI     0.1464
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0800P)^2^]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.2009
_reflns_number_gt                2145
_reflns_number_total             3421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02354h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7036159--7036160.cif.'
_cod_database_code               7036159