Structural variation in cation-assisted assembly of high-nuclearity Mn arsonate and phosphonate wheels.
Chimamkpam, Theresa O.; Clérac, Rodolphe; Mitcov, Dmitri; Twamley, Brendan; Venkatesan, Munuswamy; Schmitt, Wolfgang; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1349–1353; doi:10.1039/c5dt04820f

data_7037716
_publ_section_title
;
 Structural variation in cation-assisted assembly of high-nuclearity Mn
 arsonate and phosphonate wheels.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1349
_journal_page_last               1353
_journal_paper_doi               10.1039/c5dt04820f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C208 H148 K2 Mn24 N12 O128 P20, Mn O6, 4(O)'
_chemical_formula_sum            'C208 H184 K2 Mn25 N12 O138 P20'
_chemical_formula_weight         7130.76
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-29 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   25.5449(8)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.263
_cell_volume                     16903.4(10)
_computing_cell_refinement       'Bruker SAINT, (Bruker 2012)'
_computing_data_collection       'Bruker APEX2, (Bruker 2012)'
_computing_data_reduction        'Bruker SAINT, (Bruker 2012)'
_computing_molecular_graphics    'Bruker SHELXTL v. 2008/4, (Bruker 2008)'
_computing_publication_material  'Bruker APEX2, (Bruker 2012)'
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_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_number            73910
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_diffrn_reflns_theta_max         67.126
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_diffrn_source                   'microfocus copper source'
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_exptl_crystal_description       block
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; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.475(8)
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1367P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
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_reflns_Friedel_coverage         0.951
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_reflns_number_gt                13418
_reflns_number_total             25071
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7037715--7037716.cif.'
_cod_database_code               7037716
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_shelx_estimated_absorpt_t_max   0.262
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