Structural variations in metal complexes of a tertiary α-hydroxyoxime.
D'Alessio, Daniel; Lombardo, Daniel M.; Vaughan, Jamila G.; Skelton, Brian W.; Barnard, Keith R.; Ogden, Mark I.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7163–7168; doi:10.1039/c4dt03393k

data_7033381
_publ_section_title
;
 Structural variations in metal complexes of a tertiary \a-hydroxyoxime.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7163
_journal_page_last               7168
_journal_paper_doi               10.1039/c4dt03393k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C38 H46 Cu N2 O10 P2'
_chemical_formula_sum            'C38 H46 Cu N2 O10 P2'
_chemical_formula_weight         816.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-03-16T19:04:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-11-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.039(2)
_cell_angle_beta                 95.892(2)
_cell_angle_gamma                99.024(2)
_cell_formula_units_Z            4
_cell_length_a                   9.9432(3)
_cell_length_b                   19.4692(6)
_cell_length_c                   20.9054(5)
_cell_measurement_reflns_used    11760
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.6853
_cell_measurement_theta_min      3.6824
_cell_volume                     3945.4(2)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0706760642
_diffrn_orient_matrix_UB_12      -0.0088629455
_diffrn_orient_matrix_UB_13      -0.0119966843
_diffrn_orient_matrix_UB_21      -0.0170784312
_diffrn_orient_matrix_UB_22      0.0032445721
_diffrn_orient_matrix_UB_23      0.0321536513
_diffrn_orient_matrix_UB_31      -0.0031504869
_diffrn_orient_matrix_UB_32      0.0359238917
_diffrn_orient_matrix_UB_33      -0.0014836237
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.1444
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42028
_diffrn_reflns_theta_full        28.5
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            pale_blue
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         21693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                11054
_reflns_number_total             21693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt03393k2.cif
_cod_data_source_block           mojvf12
_cod_depositor_comments
'Adding full bibliography for 7033377--7033384.cif.'
_cod_original_cell_volume        3945.36(19)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7033381