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_7033194
_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         'C96 H130 Mn4 O14 S4, 4(C2 H3 N),4(C2 H6 O S)'
_chemical_formula_sum            'C112 H166 Mn4 N4 O18 S8'
_chemical_formula_weight         2332.73
_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
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_audit_creation_date             2014-01-14T17:14:58-00:00
_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                77.570(2)
_cell_angle_beta                 74.825(2)
_cell_angle_gamma                76.351(2)
_cell_formula_units_Z            1
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_cell_length_b                   13.7635(4)
_cell_length_c                   20.6536(6)
_cell_measurement_reflns_used    28096
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.3211
_cell_measurement_theta_min      3.4811
_cell_volume                     3136.26(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0093911671
_diffrn_orient_matrix_UB_12      0.0499375921
_diffrn_orient_matrix_UB_13      -0.0184294975
_diffrn_orient_matrix_UB_21      -0.0224749238
_diffrn_orient_matrix_UB_22      0.0193960418
_diffrn_orient_matrix_UB_23      0.0310440599
_diffrn_orient_matrix_UB_31      0.0579110362
_diffrn_orient_matrix_UB_32      0.0045859011
_diffrn_orient_matrix_UB_33      0.00028553
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            93796
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         36.48
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
  CrysAlisPro, Oxford Diffraction Ltd.
;
_exptl_crystal_colour            dark_purple
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         2.013
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         29089
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1155P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                16413
_reflns_number_total             29089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt02952f2.cif
_cod_data_source_block           gk258g
_cod_depositor_comments
'Adding full bibliography for 7033192--7033199.cif.'
_cod_original_cell_volume        3136.26(15)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7033194