Assembly, disassembly and reassembly: a "top-down" synthetic strategy towards hybrid, mixed-metal {Mo<sub>10</sub>Co<sub>6</sub>} POM clusters.
Healy, Colm; Steuber, Friedrich W.; Wix, Paul; Macreadie, Lauren K.; Kathalikkattil, Amal Cherian; Schmitt, Wolfgang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3018–3027; doi:10.1039/c9dt00075e

data_7048876
_publ_section_title
;
 Assembly, disassembly and reassembly: a &quot;top-down&quot; synthetic
 strategy towards hybrid, mixed-metal {Mo<sub>10</sub>Co<sub>6</sub>} POM
 clusters.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3018
_journal_page_last               3027
_journal_paper_doi               10.1039/c9dt00075e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C92 H130 Co6 Mo10 N2 O58 P6, 6(C2 N), 2(C16 N)'
_chemical_formula_sum            'C136 H130 Co6 Mo10 N10 O58 P6'
_chemical_formula_weight         4331.29
_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     dual
_audit_creation_date             2018-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                65.2690(10)
_cell_angle_beta                 64.0720(10)
_cell_angle_gamma                84.8630(10)
_cell_formula_units_Z            1
_cell_length_a                   16.9115(8)
_cell_length_b                   17.8098(9)
_cell_length_c                   18.2776(9)
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      2.22
_cell_volume                     4467.4(4)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            152064
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.545
_diffrn_reflns_theta_min         1.348
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0594 before and 0.0499 after correction. The Ratio of minimum to maximum transmission is 0.9217. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_refine_diff_density_max         2.954
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         24963
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0980P)^2^+30.1640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17788
_reflns_number_total             24963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00075e2.cif
_cod_data_source_block           lmr009a
_cod_depositor_comments
'Adding full bibliography for 7048870--7048879.cif.'
_cod_database_code               7048876
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Shared sites
{H1AA, H0CB}
2. Others
 Fixed Sof: C0AA(0.5) C1AA(0.5) N0AA(0.5) C1CA(0.5) N3(0.5) C2AA(0.5)
 Fixed Uiso: H22A(0.05) H22B(0.05) H23A(0.041) H23B(0.041) H24A(0.043)
 H24B(0.043) H25(0.057) H26(0.057) H27(0.065) H28A(0.06) H28B(0.06) H29A(0.068)
 H29B(0.068) H30A(0.068) H30B(0.068) H31(0.067) H32(0.103) H33(0.107)
 H34(0.096) H35(0.07) H9AA(0.093) H9AB(0.093) H6AA(0.054) H6AB(0.054)
 H4AA(0.049) H0CA(0.041) H0CB(0.041) H8AA(0.046) H7AA(0.054) H3CA(0.042)
 H3CB(0.042) H3AA(0.041) H3AB(0.041) H0BA(0.057) H0BB(0.057) H9AC(0.058)
 H9AD(0.058) H6AC(0.06) H6AD(0.06) H4AB(0.061) H8AB(0.048) H7AB(0.05)
 H2AA(0.046) H2AB(0.046) H3AC(0.052) H3AD(0.052) H1AA(0.048) H1AB(0.048)
 H0BC(0.046) H0BD(0.046) H3A(0.038) H3B(0.038) H4A(0.045) H4B(0.045) H5A(0.049)
 H5B(0.049) H7A(0.048) H7B(0.048) H8A(0.052) H8B(0.052) H10(0.063) H14A(0.053)
 H14B(0.053) H19(0.074) H5BA(0.049) H0DA(0.057) H8CA(0.057) H8CB(0.057)
 H9CA(0.063) H7CA(0.058) H7CB(0.058) H6(0.062) H6CA(0.07) H6CB(0.07)
 H1DA(0.062) H1DB(0.062) H9A(0.072) H9B(0.072) H5CA(0.082) H5CB(0.082)
 Fixed X: H22A(-0.178) H22B(-0.1164) H23A(-0.1114) H23B(-0.0088) H24A(0.087)
 H24B(0.0459) H25(0.0597) H26(-0.0982) H27(-0.2035) H28A(0.0447) H28B(-0.0229)
 H29A(-0.0863) H29B(-0.0587) H30A(-0.2193) H30B(-0.1845) H31(0.181) H32(0.2626)
 H33(0.3791) H34(0.416) H35(0.3277) H9AA(0.3869) H9AB(0.3195) H6AA(0.3832)
 H6AB(0.308) H4AA(0.2538) H0CA(0.3414) H0CB(0.4134) H8AA(0.4459) H7AA(0.4663)
 H3CA(0.2039) H3CB(0.206) H3AA(0.3155) H3AB(0.3989) H0BA(0.519) H0BB(0.5111)
 H9AC(0.4762) H9AD(0.4432) H6AC(0.2462) H6AD(0.3362) H4AB(0.3386) H8AB(0.3218)
 H7AB(0.5235) H2AA(0.2203) H2AB(0.2977) H3AC(0.2917) H3AD(0.2184) H1AA(0.4152)
 H1AB(0.4238) H0BC(0.4446) H0BD(0.4682) H3A(0.3789) H3B(0.3966) H4A(0.1515)
 H4B(0.2459) H5A(0.3856) H5B(0.37) H7A(0.2209) H7B(0.2888) H8A(0.0712)
 H8B(0.0462) H10(0.5164) H14A(0.4136) H14B(0.4188) H19(0.5657) H5BA(0.5296)
 H0DA(0.2652) H8CA(0.3642) H8CB(0.3432) H9CA(0.0908) H7CA(0.4976) H7CB(0.5945)
 H6(0.3328) H6CA(0.5466) H6CB(0.6243) H1DA(0.1955) H1DB(0.1213) H9A(0.2369)
 H9B(0.1885) H5CA(0.617) H5CB(0.5343)
 Fixed Y: H22A(0.822) H22B(0.8731) H23A(0.7826) H23B(0.8107) H24A(0.8916)
 H24B(0.9166) H25(1.0345) H26(0.9011) H27(0.9656) H28A(0.9605) H28B(1.0296)
 H29A(1.0681) H29B(1.0238) H30A(0.8915) H30B(0.9875) H31(0.4329) H32(0.3773)
 H33(0.3039) H34(0.2956) H35(0.3479) H9AA(1.0529) H9AB(0.9697) H6AA(1.1387)
 H6AB(1.1091) H4AA(1.0723) H0CA(0.843) H0CB(0.8464) H8AA(1.0702) H7AA(0.9355)
 H3CA(0.9784) H3CB(0.929) H3AA(0.9763) H3AB(0.9249) H0BA(0.9743) H0BB(1.0566)
 H9AC(1.021) H9AD(0.9236) H6AC(1.0587) H6AD(1.1185) H4AB(0.9982) H8AB(1.1113)
 H7AB(0.97) H2AA(0.9143) H2AB(0.8571) H3AC(0.9848) H3AD(0.9856) H1AA(0.8457)
 H1AB(0.8924) H0BC(1.0482) H0BD(1.1022) H3A(0.6995) H3B(0.6204) H4A(0.2834)
 H4B(0.3083) H5A(0.6031) H5B(0.6884) H7A(0.15) H7B(0.2249) H8A(0.1138)
 H8B(0.1662) H10(0.6989) H14A(0.4768) H14B(0.4841) H19(0.4932) H5BA(0.7126)
 H0DA(0.2288) H8CA(0.2093) H8CB(0.1247) H9CA(0.0354) H7CA(0.7734) H7CB(0.7432)
 H6(0.0938) H6CA(0.5692) H6CB(0.617) H1DA(0.0904) H1DB(0.1525) H9A(0.008)
 H9B(0.0169) H5CA(0.6084) H5CB(0.5548)
 Fixed Z: H22A(0.3715) H22B(0.3854) H23A(0.2391) H23B(0.1695) H24A(0.191)
 H24B(0.274) H25(0.1403) H26(0.1061) H27(0.3212) H28A(0.0639) H28B(0.0652)
 H29A(0.1956) H29B(0.2761) H30A(0.2432) H30B(0.1753) H31(0.6636) H32(0.7443)
 H33(0.6959) H34(0.5609) H35(0.4882) H9AA(-0.2138) H9AB(-0.1608) H6AA(-0.1259)
 H6AB(-0.0245) H4AA(-0.1081) H0CA(-0.047) H0CB(-0.0131) H8AA(-0.0237) H7AA(-
 0.1709) H3CA(0.0487) H3CB(-0.008) H3AA(0.0983) H3AB(0.0751) H0BA(-0.086) H0BB(-
 0.1637) H9AC(-0.2218) H9AD(-0.168) H6AC(-0.1002) H6AD(-0.1766) H4AB(-0.1987)
 H8AB(-0.0409) H7AB(-0.1127) H2AA(-0.0354) H2AB(-0.0602) H3AC(0.0869)
 H3AD(0.0534) H1AA(-0.0131) H1AB(0.0418) H0BC(-0.0258) H0BD(-0.1297)
 H3A(0.2529) H3B(0.3263) H4A(0.1424) H4B(0.1322) H5A(0.1115) H5B(0.1231)
 H7A(0.3494) H7B(0.2601) H8A(0.363) H8B(0.2818) H10(0.0117) H14A(0.2279)
 H14B(0.3103) H19(0.1969) H5BA(0.2257) H0DA(0.0488) H8CA(0.1125) H8CB(0.1097)
 H9CA(0.2783) H7CA(0.0989) H7CB(0.0698) H6(0.2554) H6CA(0.2833) H6CB(0.1839)
 H1DA(0.1239) H1DB(0.1382) H9A(0.2495) H9B(0.3424) H5CA(0.0519) H5CB(0.0689)
;
_olex2_submission_special_instructions 'No special instructions were received'