Manganese-calcium clusters supported by calixarenes.
Fuller, Rebecca O.; Koutsantonis, George A.; Lozić, Ivan; Ogden, Mark I.; Skelton, Brian W.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2132–2137; doi:10.1039/c4dt02952f

data_7033193
_publ_section_title
;
 Manganese-calcium clusters supported by calixarenes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2132
_journal_page_last               2137
_journal_paper_doi               10.1039/c4dt02952f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C98 H136 Mn4 O15 S5, C2 H6 O S, 6(C H4 O)'
_chemical_formula_sum            'C106 H166 Mn4 O22 S6'
_chemical_formula_weight         2204.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_date             2014-01-13T21:39:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                107.436(3)
_cell_angle_beta                 107.941(3)
_cell_angle_gamma                91.075(3)
_cell_formula_units_Z            1
_cell_length_a                   12.6063(5)
_cell_length_b                   12.8277(4)
_cell_length_c                   19.4569(7)
_cell_measurement_reflns_used    8699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7417
_cell_measurement_theta_min      3.6117
_cell_volume                     2834.38(19)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.87
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0314131987
_diffrn_orient_matrix_UB_12      -0.0165454726
_diffrn_orient_matrix_UB_13      0.0203582799
_diffrn_orient_matrix_UB_21      0.0210885385
_diffrn_orient_matrix_UB_22      -0.051676458
_diffrn_orient_matrix_UB_23      -0.0068735252
_diffrn_orient_matrix_UB_31      0.0460119268
_diffrn_orient_matrix_UB_32      0.0216155183
_diffrn_orient_matrix_UB_33      0.0343271301
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27951
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         30.8
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
      

;
_exptl_crystal_colour            dark_purple
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         15454
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0989P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                8795
_reflns_number_total             15454
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt02952f2.cif
_cod_data_source_block           gk258e
_cod_depositor_comments
'Adding full bibliography for 7033192--7033199.cif.'
_cod_original_cell_volume        2834.38(18)
_cod_database_code               7033193