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_7704870
_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
'C66 H72 Ca  Mn6 N6 O24, 2(Cl O4), 14.1(H2 O)'
_chemical_formula_sum            'C66 H100.2 Ca Cl2 Mn6 N6 O46.1'
_chemical_formula_weight         2155.94
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   21.029(4)
_cell_length_b                   21.029(4)
_cell_length_c                   143.48(6)
_cell_measurement_reflns_used    8389
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3160
_cell_measurement_theta_min      1.9370
_cell_volume                     54949(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0991
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -174
_diffrn_reflns_number            40308
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.580
_diffrn_reflns_theta_max         25.580
_diffrn_reflns_theta_min         1.807
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       block
_exptl_crystal_F_000             26664
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         11186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.1061
_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^)+(0.0313P)^2^+1468.5090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6462
_reflns_number_total             11186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01916j2.cif
_cod_data_source_block           et26amo
_cod_depositor_comments
;Adding full bibliography for 7704869--7704870.cif.

 Adding full bibliography for 7704869--7704870.cif.
;
_cod_original_cell_volume        54949(31)
_cod_original_formula_sum        'C66 H100.20 Ca Cl2 Mn6 N6 O46.10'
_cod_database_code               7704870
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              8968