Unusual Mn(III/IV)4 Cubane and Mn(III)16M4 (M = Ca, Sr) Looplike Clusters from the Use of Dimethylarsinic Acid.
Chakov, Nicole E.; Thuijs, Annaliese E.; Wernsdorfer, Wolfgang; Rheingold, Arnold L.; Abboud, Khalil A.; Christou, George; Inorganic chemistry 55 (2016) 8468–8477; doi:10.1021/acs.inorgchem.6b01077

data_4348221
_publ_section_title
;
 Unusual Mn(III/IV)4 Cubane and Mn(III)16M4 (M = Ca, Sr) Looplike Clusters
 from the Use of Dimethylarsinic Acid.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8468
_journal_page_last               8477
_journal_paper_doi               10.1021/acs.inorgchem.6b01077
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C160 H232, As24 Mn16 O88, 16(C2 H3 N1)'
_chemical_formula_sum            'C192 H280 As24 Mn16 N16 O88 Sr4'
_chemical_formula_weight         7247.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-25 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 101.370(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.862(3)
_cell_length_b                   36.594(5)
_cell_length_c                   18.644(2)
_cell_measurement_reflns_used    164
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     13954(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61306
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_min         1.575
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.357
_exptl_absorpt_correction_T_max  0.7272
_exptl_absorpt_correction_T_min  0.4096
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       plates
_exptl_crystal_F_000             7184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.411
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         18228
_refine_ls_number_restraints     1640
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.0881
_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^)+(0.1323P)^2^+156.6907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2311
_refine_ls_wR_factor_ref         0.2741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10406
_reflns_number_total             18228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01077_si_001.cif
_cod_data_source_block           nc42
_cod_original_cell_volume        13953(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348221
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              81161
_shelx_hkl_checksum              67727
_shelx_fab_checksum              12999