Metallamacrocycle formation through dimerization of metal bioconjugates derived from amino acids and peptides.
Álvarez, Celedonio M; García-Rodríguez, Raúl; Miguel, Daniel; Dalton transactions (Cambridge, England : 2003) 45 (2016) 963–972; doi:10.1039/c5dt01256b

data_7037358
_publ_section_title
;
 Metallamacrocycle formation through dimerization of metal bioconjugates
 derived from amino acids and peptides.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              963
_journal_page_last               972
_journal_paper_doi               10.1039/c5dt01256b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C32 H34 Mo2 N6 O10'
_chemical_formula_sum            'C32 H34 Mo2 N6 O10'
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_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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_audit_update_record
;
2015-11-15 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                75.094(4)
_cell_angle_beta                 79.901(4)
_cell_angle_gamma                67.876(4)
_cell_formula_units_Z            4
_cell_length_a                   14.364(3)
_cell_length_b                   15.562(3)
_cell_length_c                   21.783(4)
_cell_measurement_reflns_used    858
_cell_measurement_temperature    296
_cell_measurement_theta_max      19.902
_cell_measurement_theta_min      2.669
_cell_volume                     4342.1(15)
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_unetI/netI     0.2271
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.991
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35342
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.435
_diffrn_reflns_theta_min         0.971
_exptl_absorpt_coefficient_mu    0.629
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_exptl_absorpt_correction_T_min  0.760802
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_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
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_exptl_crystal_description       plate
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_refine_ls_number_reflns         15916
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_refine_ls_R_factor_all          0.1584
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5838
_reflns_number_total             15916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01256b2.cif
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_cod_depositor_comments
'Adding full bibliography for 7037352--7037358.cif.'
_cod_original_cell_volume        4342.2(16)
_cod_database_code               7037358
_shelxl_version_number           2013-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C17(H17A,H17B), C19(H19A,H19B), C25(H25A,H25B),
 C27(H27A,H27B), C37(H37A,H37B), C39(H39A,H39B), C45(H45A,H45B), C47(H47A,H47B),
  C57(H57A,H57B), C59(H59A,H59B), C77(H77A,H77B), C79(H79A,H79B), C83(H83A,
 H83B), C85(H85A,H85B)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), N45(H45), N46(H46), C51(H51), C52(H52),
  C53(H53), C54(H54), C56(H56), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C48(H48A,H48B,H48C), C86(H86A,H86B,H86C)
;
_shelx_res_checksum              11637
_olex2_submission_special_instructions 'No special instructions were received'