Crystal Structure of a Supramolecular Complex Built up from Molybdenum(II) Trifluoroacetate and Copper(II) Schiff-Base Components, [{CuL<sup>t-Bu</sup>}<sub>2</sub>{Mo<sub>2</sub>(O<sub>2</sub>CCF<sub>3</sub>)<sub>4</sub>}<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>]<sub>n</sub>, H<sub>2</sub>L<sup>t-Bu</sup> = 2,3-bis((5-<i>tert</i>-butyl-2-hydroxybenzylidene)amino)-2,3-butenedinitrile
HANDA, Makoto; KAMADA, Hiroshi; YOSHIOKA, Daisuke; HIROMITSU, Ichiro; KASUGA, Kuninobu; MIKURIYA, Masahiro; X-ray Structure Analysis Online 34 (2018) 59–; doi:10.2116/xraystruct.34.59

data_1551570
_publ_section_title
;
 Crystal Structure of a Supramolecular Complex Built up from
 Molybdenum(II) Trifluoroacetate and Copper(II) Schiff-Base Components,
 [{CuL&lt;sup&gt;t-Bu&lt;/sup&gt;}&lt;sub&gt;2&lt;/sub&gt;{Mo&lt;sub&gt;2&lt;/sub&gt;(O&lt;sub&gt;2&lt;/sub&gt;CCF&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;4&lt;/sub&gt;}&lt;sub&gt;3&lt;/sub&gt;(H&lt;sub&gt;2&lt;/sub&gt;O)&lt;sub&gt;2&lt;/sub&gt;]&lt;sub&gt;n&lt;/sub&gt;,
 H&lt;sub&gt;2&lt;/sub&gt;L&lt;sup&gt;t-Bu&lt;/sup&gt; =
 2,3-bis((5-&lt;i&gt;tert&lt;/i&gt;-butyl-2-hydroxybenzylidene)amino)-2,3-butenedinitrile
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              59
_journal_paper_doi               10.2116/xraystruct.34.59
_journal_volume                  34
_journal_year                    2018
_chemical_formula_sum            'C38 H28 Cu F18 Mo3 N4 O15'
_chemical_formula_weight         1474.00
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.8710(10)
_cell_angle_beta                 98.131(2)
_cell_angle_gamma                109.6800(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1206(12)
_cell_length_b                   14.9911(14)
_cell_length_c                   16.8782(16)
_cell_measurement_reflns_used    3317
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6490
_cell_measurement_theta_min      2.2505
_cell_volume                     2664.2(4)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17261
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.569
_diffrn_reflns_theta_min         1.548
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       plate
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         12270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0543P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6671
_reflns_number_total             12270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            34_59_1.txt
_cod_data_source_block           MoCusalm_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/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 6524 2018-11-02 12:15:13Z antanas 
;
_cod_database_code               1551570
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              96792
_shelx_hkl_checksum              36410