Heterometallic Ln-Cu complexes derived from a phenyl pyrimidyl substituted nitronyl nitroxide biradical.
Wang, Kang; Sun, Juan; Xi, Lu; Lu, Jiao; Jing, Pei; Li, Licun; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14383–14389; doi:10.1039/c9dt03081f

data_7700970
_publ_section_title
;
 Heterometallic Ln-Cu complexes derived from a phenyl pyrimidyl
 substituted nitronyl nitroxide biradical.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14383
_journal_page_last               14389
_journal_paper_doi               10.1039/c9dt03081f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C49 H35 Cu F30 Gd N6 O14'
_chemical_formula_sum            'C49 H35 Cu F30 Gd N6 O14'
_chemical_formula_weight         1722.62
_chemical_name_systematic        Gd-Cu
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-27 deposited with the CCDC.    2019-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                67.48(3)
_cell_angle_beta                 76.54(3)
_cell_angle_gamma                68.25(3)
_cell_formula_units_Z            2
_cell_length_a                   12.854(3)
_cell_length_b                   16.555(3)
_cell_length_c                   19.219(4)
_cell_measurement_reflns_used    7014
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.8585
_cell_measurement_theta_min      1.7154
_cell_volume                     3489.2(16)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33555
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.715
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       prism
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12284
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0790P)^2^+2.7438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9652
_reflns_number_total             12284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03081f2.cif
_cod_data_source_block           gd-cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700970--7700972.cif.
;
_cod_database_code               7700970
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              6987
_shelx_fab_checksum              23430