Cooperative bimetallic reactivity of a heterodinuclear molybdenum-copper model of Mo-Cu CODH.
Hollingsworth, Thilini S.; Hollingsworth, Ryan L.; Lord, Richard L.; Groysman, Stanislav; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10017–10024; doi:10.1039/c8dt02323a

data_7046731
_publ_section_title
;
 Cooperative bimetallic reactivity of a heterodinuclear molybdenum-copper
 model of Mo-Cu CODH.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10017
_journal_page_last               10024
_journal_paper_doi               10.1039/c8dt02323a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C36 H38 N3 O4 W0.5, 0.5(C8 H20 N), 0.5(C8 H18 N)'
_chemical_formula_sum            'C44 H57 N4 O4 W0.5'
_chemical_formula_weight         797.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-06-18 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.110(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   46.586(5)
_cell_length_b                   9.6827(7)
_cell_length_c                   17.8776(13)
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      1.75
_cell_volume                     8064.2(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9648
_diffrn_measured_fraction_theta_max 0.9648
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            78830
_diffrn_reflns_theta_full        27.6649
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.3143
_exptl_crystal_description       plate
_exptl_crystal_F_000             3341.6376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.7272
_refine_diff_density_min         -4.3486
_refine_diff_density_rms         0.2050
_refine_ls_d_res_high            0.7654
_refine_ls_d_res_low             11.6465
_refine_ls_goodness_of_fit_ref   1.1605
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     549
_refine_ls_number_reflns         9103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1605
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.0986
_refine_ls_shift/su_mean         0.0027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+73.7930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1848
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              60
_reflns_limit_h_min              -59
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5816
_reflns_number_total             9103
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8dt02323a2.cif
_cod_data_source_block           sg466_mono
_cod_depositor_comments
'Adding full bibliography for 7046730--7046732.cif.'
_cod_database_code               7046731
_olex2_refinement_description
;
1. Others
 Fixed Sof: N5(0.5) C64(0.5) H64a(0.5) H64b(0.5) C60(0.5) H60a(0.5) H60b(0.5)
 C62(0.5) H62a(0.5) H62b(0.5) C67(0.5) H67a(0.5) H67b(0.5) H67c(0.5) C61(0.5)
 H61a(0.5) H61b(0.5) H61c(0.5) C63(0.5) H63a(0.5) H63b(0.5) H63c(0.5) C68(0.5)
 H68a(0.5) H68b(0.5) C69(0.5) H69a(0.5) H69b(0.5) H69c(0.5) N6(0.5) C73(0.5)
 H73a(0.5) H73b(0.5) C74(0.5) H74a(0.5) H74b(0.5) C72(0.5) H72a(0.5) H72b(0.5)
 C70(0.5) C75(0.5) H75a(0.5) H75b(0.5) H75c(0.5) C71(0.5) H71a(0.5) H71b(0.5)
 H71c(0.5) C76(0.5) H76a(0.5) H76b(0.5) H76c(0.5) C79(0.5) H79a(0.5) H79b(0.5)
 H79c(0.5)
 Fixed U12: W2(0)
 Fixed U23: W2(0)
 Fixed Uiso: H6a(0.07) H6b(0.07) H9(0.051) H11(0.043) H17(0.044) H19(0.042)
 H22a(0.07) H22b(0.07) H22c(0.07) H23a(0.065) H23b(0.065) H23c(0.065)
 H25a(0.07) H25b(0.07) H25c(0.07) H26a(0.086) H26b(0.086) H26c(0.086)
 H27a(0.081) H27b(0.081) H27c(0.081) H29(0.051) H31(0.033) H32(0.063)
 H33(0.103) H34(0.124) H37a(0.08) H37b(0.08) H37c(0.08) H38a(0.086) H38b(0.086)
 H38c(0.086) H39a(0.109) H39b(0.109) H39c(0.109) H40(0.073) H41(0.081)
 H42(0.081) H64a(0.063) H64b(0.063) H60a(0.07) H60b(0.07) H62a(0.194)
 H62b(0.194) H67a(0.097) H67b(0.097) H67c(0.097) H61a(0.068) H61b(0.068)
 H61c(0.068) H63a(0.042) H63b(0.042) H63c(0.042) H68a(0.077) H68b(0.077)
 H69a(0.081) H69b(0.081) H69c(0.081) H73a(0.042) H73b(0.042) H74a(0.067)
 H74b(0.067) H72a(0.063) H72b(0.063) H75a(0.089) H75b(0.089) H75c(0.089)
 H71a(0.095) H71b(0.095) H71c(0.095) H76a(0.05) H76b(0.05) H76c(0.05)
 H79a(0.102) H79b(0.102) H79c(0.102)
 Fixed X: W2(0) H6a(0.114) H6b(0.0901) H9(0.1479) H11(0.217) H17(0.1381)
 H19(0.2098) H22a(0.1953) H22b(0.2249) H22c(0.2229) H23a(0.2407) H23b(0.2425)
 H23c(0.2243) H25a(0.1995) H25b(0.1928) H25c(0.167) H26a(0.1468) H26b(0.1737)
 H26c(0.1639) H27a(0.2155) H27b(0.2226) H27c(0.2291) H29(0.1162) H31(0.0793)
 H32(0.0396) H33(0.0159) H34(0.0332) H37a(0.2246) H37b(0.2335) H37c(0.2402)
 H38a(0.2145) H38b(0.2099) H38c(0.1829) H39a(0.1589) H39b(0.1859) H39c(0.1747)
 H40(0.1119) H41(0.0817) H42(0.0327) H64a(0.946) H64b(0.9334) H60a(0.9556)
 H60b(0.9253) H62a(0.887) H62b(0.9003) H67a(0.9088) H67b(0.9002) H67c(0.8822)
 H61a(0.966) H61b(0.9612) H61c(0.9362) H63a(0.8891) H63b(0.8612) H63c(0.8728)
 H68a(0.9415) H68b(0.9145) H69a(0.9831) H69b(0.9865) H69c(0.973) H73a(0.916)
 H73b(0.9007) H74a(0.9447) H74b(0.9592) H72a(0.9718) H72b(0.9429) H75a(0.9975)
 H75b(0.9942) H75c(0.9827) H71a(0.8932) H71b(0.9088) H71c(0.9213) H76a(0.8866)
 H76b(0.8756) H76c(0.9036) H79a(0.9783) H79b(0.9779) H79c(0.9502)
 Fixed Y: H6a(1.2357) H6b(1.1241) H9(1.1641) H11(0.9124) H17(0.4727)
 H19(0.4905) H22a(0.6052) H22b(0.6882) H22c(0.5588) H23a(0.7073) H23b(0.8378)
 H23c(0.8471) H25a(0.2448) H25b(0.124) H25c(0.2037) H26a(0.2467) H26b(0.1812)
 H26c(0.3362) H27a(0.4034) H27b(0.2466) H27c(0.3675) H29(0.6499) H31(0.6676)
 H32(0.7723) H33(0.9457) H34(1.0153) H37a(0.9975) H37b(1.1524) H37c(1.0922)
 H38a(1.2897) H38b(1.3496) H38c(1.329) H39a(1.1866) H39b(1.2076) H39c(1.0552)
 H40(1.3489) H41(1.4539) H42(1.3933) H64a(0.5065) H64b(0.536) H60a(0.1829)
 H60b(0.1556) H62a(0.2795) H62b(0.4111) H67a(0.0804) H67b(0.1131) H67c(0.1797)
 H61a(0.3586) H61b(0.212) H61c(0.3252) H63a(0.5463) H63b(0.4873) H63c(0.4146)
 H68a(0.2555) H68b(0.356) H69a(0.3636) H69b(0.5276) H69c(0.4412) H73a(0.5193)
 H73b(0.4031) H74a(0.373) H74b(0.4844) H72a(0.2748) H72b(0.3067) H75a(0.333)
 H75b(0.3611) H75c(0.2195) H71a(0.194) H71b(0.0487) H71c(0.185) H76a(0.282)
 H76b(0.4379) H76c(0.3882) H79a(0.5152) H79b(0.4764) H79c(0.5439)
 Fixed Z: W2(0.75) H6a(0.8081) H6b(0.8294) H9(0.8769) H11(0.8785) H17(0.5707)
 H19(0.6972) H22a(0.8576) H22b(0.8662) H22c(0.8107) H23a(0.705) H23b(0.7598)
 H23c(0.684) H25a(0.7009) H25b(0.6424) H25c(0.6826) H26a(0.5577) H26b(0.5149)
 H26c(0.4972) H27a(0.5245) H27b(0.5457) H27c(0.6043) H29(0.5141) H31(0.4296)
 H32(0.3835) H33(0.4483) H34(0.5642) H37a(0.9951) H37b(1.0156) H37c(0.9341)
 H38a(0.8753) H38b(0.9578) H38c(0.9032) H39a(1.0001) H39b(1.0545) H39c(1.0356)
 H40(0.6837) H41(0.5974) H42(0.5922) H64a(0.2022) H64b(0.1207) H60a(0.175)
 H60b(0.2145) H62a(0.199) H62b(0.2407) H67a(0.1112) H67b(0.0263) H67c(0.0934)
 H61a(0.2671) H61b(0.3064) H61c(0.3075) H63a(0.1314) H63b(0.1724) H63c(0.098)
 H68a(0.0571) H68b(0.045) H69a(0.1373) H69b(0.1305) H69c(0.0628) H73a(0.123)
 H73b(0.0723) H74a(0.0127) H74b(0.0663) H72a(0.1923) H72b(0.2368) H75a(0.0894)
 H75b(0.0016) H75c(0.0367) H71a(0.0528) H71b(0.0405) H71c(0.0017) H76a(0.1797)
 H76b(0.1877) H76c(0.232) H79a(0.1733) H79b(0.2603) H79c(0.2219)
;
_olex2_submission_special_instructions 'No special instructions were received'