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_7046730
_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 H41 Cu N3 O3, F6 P, 3(C2 H5 O0.5)'
_chemical_formula_sum            'C42 H56 Cu F6 N3 O4.5 P'
_chemical_formula_weight         883.44
_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                 102.919(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.123(2)
_cell_length_b                   20.901(2)
_cell_length_c                   17.9704(17)
_cell_measurement_reflns_used    4522
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      1.33
_cell_volume                     8465.1(14)
_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 0.9765
_diffrn_measured_fraction_theta_max 0.9765
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59606
_diffrn_reflns_theta_full        25.1450
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.3863
_exptl_crystal_description       block
_exptl_crystal_F_000             3709.1674
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.9474
_refine_diff_density_min         -0.8351
_refine_diff_density_rms         0.1492
_refine_ls_d_res_high            0.8363
_refine_ls_d_res_low             15.3252
_refine_ls_goodness_of_fit_ref   0.9715
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9715
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              -27
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4522
_reflns_number_total             7392
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8dt02323a2.cif
_cod_data_source_block           sg735
_cod_depositor_comments
'Adding full bibliography for 7046730--7046732.cif.'
_cod_database_code               7046730
_olex2_refinement_description
;
1. Others
 Fixed U12: O2(0)
 Fixed U23: O2(0)
 Fixed Uiso: H5(0.042) H4(0.04) H2(0.024) H42a(0.044) H42b(0.044) H42c(0.044)
 H1a(0.097) H1b(0.097) H1c(0.097) H2a(0.077) H2b(0.077) H3a(0.064) H3b(0.064)
 H4a(0.072) H4b(0.072) H4c(0.072) H5a(0.088) H5b(0.088) H5c(0.088) H6a(0.054)
 H6b(0.054) H13(0.023) H16a(0.066) H16b(0.066) H16c(0.066) H17a(0.054)
 H17b(0.054) H17c(0.054) H18(0.024) H19a(0.038) H19b(0.038) H19c(0.038)
 H20a(0.035) H20b(0.035) H20c(0.035) H21(0.023) H23(0.023) H25(0.026)
 H27(0.031) H28(0.035) H29(0.042) H30(0.036) H32a(0.041) H32b(0.041)
 H32c(0.041) H33a(0.041) H33b(0.041) H33c(0.041) H34a(0.038) H34b(0.038)
 H34c(0.038) H35a(0.03) H35b(0.03) H37(0.034) H38(0.038) H39(0.032)
 Fixed X: O2(0.5) H5(0.4353) H4(0.4645) H2(0.34) H42a(0.416) H42b(0.4719)
 H42c(0.4353) H1a(0.0712) H1b(0.1379) H1c(0.1256) H2a(0.0943) H2b(0.1499)
 H3a(0.1026) H3b(0.0445) H4a(0.0452) H4b(0.0195) H4c(-0.0129) H5a(0.4819)
 H5b(0.5407) H5c(0.4903) H6a(0.558) H6b(0.5729) H13(0.4144) H16a(0.4528)
 H16b(0.3856) H16c(0.4134) H17a(0.3267) H17b(0.3021) H17c(0.3145) H18(0.3678)
 H19a(0.4997) H19b(0.5144) H19c(0.5027) H20a(0.4237) H20b(0.4372) H20c(0.371)
 H21(0.3763) H23(0.304) H25(0.3213) H27(0.2594) H28(0.2342) H29(0.2474)
 H30(0.2854) H32a(0.3265) H32b(0.3838) H32c(0.3251) H33a(0.2341) H33b(0.2365)
 H33c(0.2353) H34a(0.3236) H34b(0.383) H34c(0.3258) H35a(0.4507) H35b(0.4339)
 H37(0.3648) H38(0.347) H39(0.3763)
 Fixed Y: H5(0.3556) H4(0.2693) H2(0.3441) H42a(0.2037) H42b(0.243)
 H42c(0.269) H1a(0.2242) H1b(0.2276) H1c(0.2124) H2a(0.1298) H2b(0.1183)
 H3a(0.0169) H3b(0.0351) H4a(0.0079) H4b(-0.0387) H4c(0.0278) H5a(0.0999)
 H5b(0.1117) H5c(0.1655) H6a(0.1269) H6b(0.1896) H13(0.1645) H16a(0.3567)
 H16b(0.38) H16c(0.37) H17a(0.2978) H17b(0.3063) H17c(0.2362) H18(0.339)
 H19a(0.1264) H19b(0.109) H19c(0.0532) H20a(0.0081) H20b(0.0639) H20c(0.053)
 H21(-0.0149) H23(0.0496) H25(0.1394) H27(0.375) H28(0.3889) H29(0.3041)
 H30(0.2066) H32a(-0.1546) H32b(-0.1119) H32c(-0.104) H33a(-0.0315) H33b(-
 0.1061) H33c(-0.054) H34a(-0.046) H34b(-0.076) H34c(-0.1202) H35a(0.3079)
 H35b(0.3743) H37(0.4501) H38(0.4947) H39(0.4415)
 Fixed Z: O2(0.25) H5(1.2945) H4(1.1727) H2(0.9125) H42a(0.6145) H42b(0.661)
 H42c(0.5804) H1a(0.5733) H1b(0.5622) H1c(0.6445) H2a(0.5161) H2b(0.5861)
 H3a(0.6003) H3b(0.5367) H4a(0.692) H4b(0.6218) H4c(0.6297) H5a(0.1491)
 H5b(0.118) H5c(0.1068) H6a(0.252) H6b(0.2087) H13(0.7278) H16a(0.7061)
 H16b(0.6954) H16c(0.6223) H17a(0.5688) H17b(0.6447) H17c(0.6159) H18(0.7923)
 H19a(0.9453) H19b(0.8649) H19c(0.9206) H20a(0.8152) H20b(0.7605) H20c(0.7711)
 H21(0.9045) H23(1.075) H25(1.1571) H27(1.0858) H28(1.2023) H29(1.2898)
 H30(1.2561) H32a(0.9742) H32b(0.9731) H32c(0.9069) H33a(1.0184) H33b(0.9992)
 H33c(0.9337) H34a(1.1242) H34b(1.1071) H34c(1.1031) H35a(0.9972) H35b(0.9532)
 H37(1.0049) H38(1.1161) H39(1.2322)
;
_olex2_submission_original_sample_id sg735
_olex2_submission_special_instructions 'No special instructions were received'