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_7036160
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-08-07 deposited with the CCDC.
2015-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                73.267(16)
_cell_angle_beta                 82.708(16)
_cell_angle_gamma                87.105(18)
_cell_formula_units_Z            1
_cell_length_a                   8.532(12)
_cell_length_b                   10.794(15)
_cell_length_c                   11.375(16)
_cell_measurement_reflns_used    785
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      16.0021
_cell_measurement_theta_min      2.3062
_cell_volume                     995(2)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 V2012.12-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1440
_diffrn_reflns_av_unetI/netI     0.1604
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10571
_diffrn_reflns_theta_full        23.74
_diffrn_reflns_theta_max         23.74
_diffrn_reflns_theta_min         1.88
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.975
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0903
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2625
_reflns_number_gt                1595
_reflns_number_total             2970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02354h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7036159--7036160.cif.'
_cod_original_cell_volume        995.(2)
_cod_database_code               7036160