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_7033197
_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         'C92 H116 Ca2 Mn2 N4 O12 S8, 2(C3 H7 N O)'
_chemical_formula_sum            'C98 H130 Ca2 Mn2 N6 O14 S8'
_chemical_formula_weight         2062.6
_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             2014-01-21T09:25:58-00:00
_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                72.088(8)
_cell_angle_beta                 82.292(8)
_cell_angle_gamma                85.576(8)
_cell_formula_units_Z            2
_cell_length_a                   16.5399(16)
_cell_length_b                   17.1006(16)
_cell_length_c                   22.1927(19)
_cell_measurement_reflns_used    8156
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.2287
_cell_measurement_theta_min      2.8853
_cell_volume                     5914.5(10)
_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      150(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0755683297
_diffrn_orient_matrix_UB_12      -0.0528857588
_diffrn_orient_matrix_UB_13      0.0238255082
_diffrn_orient_matrix_UB_21      0.0436171037
_diffrn_orient_matrix_UB_22      0.0785445013
_diffrn_orient_matrix_UB_23      -0.0047201696
_diffrn_orient_matrix_UB_31      -0.0347495594
_diffrn_orient_matrix_UB_32      -0.0069892206
_diffrn_orient_matrix_UB_33      0.0693645925
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60835
_diffrn_reflns_theta_full        67
_diffrn_reflns_theta_max         67.58
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    4.252
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
  CrysAlisPro, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a multifaceted crystal

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.799
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1249
_refine_ls_number_reflns         20874
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1789P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.2758
_reflns_number_gt                10724
_reflns_number_total             20874
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt02952f2.cif
_cod_data_source_block           gk288
_cod_depositor_comments
'Adding full bibliography for 7033192--7033199.cif.'
_cod_original_cell_volume        5914.5(9)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7033197