The first amino acid bound manganese-calcium clusters: a {[MnCa]<sub>2</sub>} methylalanine complex, and a [MnCa] trigonal prism.
Tziotzi, Thomais G.; Andreou, Evangelos K.; Tzanetou, Eirini; Kalofolias, Dimitris A.; Cutler, Daniel J.; Weselski, Marek; Siczek, Milosz; Lis, Tadeusz; Brechin, Euan K.; Milios, Constantinos J.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10339–10343; doi:10.1039/d0dt01916j

data_7704869
_publ_section_title
;
 The first amino acid bound manganese-calcium clusters: a
 {[MnCa]<sub>2</sub>} methylalanine complex, and a [MnCa] trigonal prism.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10339
_journal_page_last               10343
_journal_paper_doi               10.1039/d0dt01916j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C116 H124 Ca2 Mn6 N6 O34, 6.2(C2 H3 N), 0.9(H2 O)'
_chemical_formula_sum            'C128.4 H144.4 Ca2 Mn6 N12.2 O34.9'
_chemical_formula_weight         2826.75
_chemical_melting_point
'	C116 H124 Ca2 Mn6 N6 O34, 2(C1.20 H1.80 N0.60), 5(C2 H3 N), 0.3'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-01 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                107.04(3)
_cell_angle_beta                 99.23(3)
_cell_angle_gamma                97.21(3)
_cell_formula_units_Z            1
_cell_length_a                   14.303(4)
_cell_length_b                   15.673(5)
_cell_length_c                   15.979(5)
_cell_measurement_reflns_used    8240
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      30.6563
_cell_measurement_theta_min      2.7204
_cell_volume                     3323.5(19)
_computing_cell_refinement       'CrysAlisRED (Agilent)'
_computing_data_collection       'CrysAlisCCD (Agilent)'
_computing_data_reduction        'CrysAlisRED (Agilent)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.724
_diffrn_reflns_theta_min         2.726
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       plates
_exptl_crystal_F_000             1469
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         18327
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+4.0949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12519
_reflns_number_total             18327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01916j2.cif
_cod_data_source_block           th36ba
_cod_depositor_comments
;Adding full bibliography for 7704869--7704870.cif.

 Adding full bibliography for 7704869--7704870.cif.
;
_cod_original_formula_sum        'C128.40 H144.40 Ca2 Mn6 N12.20 O34.90'
_cod_database_code               7704869
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.717
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              61120