Magneto-structural variety of new 3d-4f-4(5)d heterotrimetallic complexes.
Visinescu, Diana; Alexandru, Maria-Gabriela; Madalan, Augustin M.; Pichon, Céline; Duhayon, Carine; Sutter, Jean-Pascal; Andruh, Marius; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16713–16727; doi:10.1039/c5dt01738f

data_7035655
_publ_section_title
;
 Magneto-structural variety of new 3d-4f-4(5)d heterotrimetallic
 complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16713
_journal_page_last               16727
_journal_paper_doi               10.1039/c5dt01738f
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'C29 H35 Cu Gd N11 O10 W'
_chemical_formula_weight         1102.32
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-06-15 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.597(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1369(3)
_cell_length_b                   20.3271(9)
_cell_length_c                   10.3756(3)
_cell_measurement_reflns_used    12779
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.22
_cell_volume                     1914.27(12)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_molecular_graphics    'Diamond 3.2 (Branderburg, 2014)'
_computing_publication_material  'WinGX (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19642
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.058
_diffrn_reflns_theta_min         2.215
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.326
_exptl_absorpt_correction_T_max  0.3761
_exptl_absorpt_correction_T_min  0.1524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       prism
_exptl_crystal_F_000             1066
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.870
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 3433 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(6)
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9039
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0421P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.898
_reflns_friedel_fraction_full    0.941
_reflns_friedel_fraction_max     0.947
_reflns_number_gt                8106
_reflns_number_total             9039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01738f2.cif
_cod_data_source_block           Compound_12
_cod_depositor_comments
'Adding full bibliography for 7035647--7035658.cif.'
_cod_database_code               7035655
_shelxl_version_number           2014-3
_shelx_res_checksum              13156