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_7046732
_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 H40 Mo N3 O6, 2(C H2 Cl2), C8 H20 N'
_chemical_formula_sum            'C46 H64 Cl4 Mo N4 O6'
_chemical_formula_weight         1006.79
_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'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.121(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1435(6)
_cell_length_b                   18.7693(7)
_cell_length_c                   15.6833(6)
_cell_measurement_reflns_used    10562
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      1.26
_cell_volume                     4752.1(3)
_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)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9937
_diffrn_measured_fraction_theta_max 0.9937
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            87788
_diffrn_reflns_theta_full        27.2335
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.552
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.4071
_exptl_crystal_description       plate
_exptl_crystal_F_000             2100.2445
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.9982
_refine_diff_density_min         -1.4880
_refine_diff_density_rms         0.2184
_refine_ls_d_res_high            0.7766
_refine_ls_d_res_low             16.1435
_refine_ls_goodness_of_fit_ref   0.8886
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    95
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10562
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.8886
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.0021
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6093
_reflns_number_total             10562
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8dt02323a2.cif
_cod_data_source_block           sg789final
_cod_depositor_comments
'Adding full bibliography for 7046730--7046732.cif.'
_cod_database_code               7046732
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-H2
 0.84 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5.a Ternary CH refined with riding coordinates:
 C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C30(H30a,H30b), C39(H39a,H39b), C41(H41a,H41b), C43(H43a,H43b),
 C46(H46a,H46b), C47(H47a,H47b)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C16(H16), C20(H20), C26(H26),
 C34(H34), C35(H35), C36(H36)
5.d Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C23(H23a,H23b,
 H23c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C37(H37a,H37b,H37c), C38(H38a,
 H38b,H38c), C40(H40a,H40b,H40c), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c),
 C48(H48a,H48b,H48c)
;
_olex2_submission_special_instructions 'No special instructions were received'