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#$Date: 2019-11-23 10:15:36 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4348220
loop_
_publ_author_name
'Chakov, Nicole E.'
'Thuijs, Annaliese E.'
'Wernsdorfer, Wolfgang'
'Rheingold, Arnold L.'
'Abboud, Khalil A.'
'Christou, George'
_publ_section_title
;
 Unusual Mn(III/IV)4 Cubane and Mn(III)16M4 (M = Ca, Sr) Looplike Clusters
 from the Use of Dimethylarsinic Acid.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8468
_journal_page_last               8477
_journal_paper_doi               10.1021/acs.inorgchem.6b01077
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C160 H224 O88 Ca4 Mn16 As24, 15(C2 H3 N1)'
_chemical_formula_sum            'C190 H269 As24 Ca4 Mn16 N15 O88'
_chemical_formula_weight         7008.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-09 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 94.3488(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.0608(13)
_cell_length_b                   36.802(2)
_cell_length_c                   18.5315(12)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.18
_cell_volume                     14322.0(15)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex2 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            250657
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.107
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  0.7662
_exptl_absorpt_correction_T_min  0.5803
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6980
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         32882
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0881P)²+25.1654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21619
_reflns_number_total             32882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01077_si_001.cif
_cod_data_source_block           at219
_cod_original_cell_volume        14321.9(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348220
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.377
_shelx_estimated_absorpt_t_max   0.699
_exptl_absorpt_special_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_platon_squeeze_void_probe_radius 1.20
