A high-nuclearity isopolyoxotungstate based manganese cluster: one-pot synthesis and step-by-step assembly.
Zhang, Chao; Zhang, Mengrui; Shi, Hongyu; Zeng, Qingdao; Zhang, Dongdi; Zhao, Yaqing; Wang, Yuan; Ma, Pengtao; Wang, Jingping; Niu, Jingyang; Chemical communications (Cambridge, England) 54 (2018) 5458–5461; doi:10.1039/c8cc01622d

data_7121575
_publ_section_title
;
 A high-nuclearity isopolyoxotungstate based manganese cluster: one-pot
 synthesis and step-by-step assembly.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5458
_journal_page_last               5461
_journal_paper_doi               10.1039/c8cc01622d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'Mn72 Na8 O372 W48, 36(O)'
_chemical_formula_sum            'C0 H224 Mn72 Na8 O408 W48'
_chemical_formula_weight         19718.18
_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'
_audit_creation_date             2017-09-18
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-09-18 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                93.9140(10)
_cell_angle_beta                 96.5640(10)
_cell_angle_gamma                104.5020(10)
_cell_formula_units_Z            1
_cell_length_a                   20.0430(11)
_cell_length_b                   20.1636(11)
_cell_length_c                   32.1730(19)
_cell_measurement_reflns_used    4912
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.74
_cell_volume                     12442.0(12)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0713
_diffrn_reflns_av_unetI/netI     0.1590
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            64134
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.735
_exptl_absorpt_coefficient_mu    12.896
_exptl_absorpt_correction_T_min  0.309919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1539 before and 0.0434 after correction.
The Ratio of minimum to maximum transmission is 0.3099.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_description       rod
_exptl_crystal_F_000             8928
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.405
_exptl_transmission_factor_min   0.077
_refine_diff_density_max         2.788
_refine_diff_density_min         -2.375
_refine_diff_density_rms         0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1416
_refine_ls_number_reflns         43555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0756
_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^)+(0.0612P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22301
_reflns_number_total             43555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01622d2.cif
_cod_data_source_block           platon_sq_d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121575.cif.
;
_cod_database_code               7121575
_shelx_estimated_absorpt_t_max   0.465
_shelx_estimated_absorpt_t_min   0.063
_olex2_refinement_description
;
1. Others
 Fixed Sof: O46W(0.75) O47W(0.75) O48W(0.75) O49W(0.75) O50W(0.75) O51W(0.75)
 O52W(0.75) O53W(0.75) O54W(0.5) O55W(0.75) O56W(0.75) O57W(0.5) O58W(0.5)
 O59W(0.5) O60W(0.5) O61W(0.5) O62W(0.5)
 Fixed Uiso: O62W(0.11312)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'