Heterobimetallic complexes from 0D cluster to 3D network based-on various polycyanometallates and [Cu(dmpn)2]2+(dmpn = 2,2-dimethyl-1,3-diaminopropane): synthesis, crystal structures and magnetic properties
Hao, Xiaoyun; Shi, Jingwen; Dou, Yong; Cao, Tong; Zhou, Zhen; Yang, Lu; Li, Dacheng; Liu, Qingyun; Jiang, Jianzhuang; Zhang, Daopeng; CrystEngComm  (2020) –; doi:10.1039/D0CE00235F

data_7240149
_publ_section_title
;
 Heterobimetallic complexes from 0D cluster to 3D network based-on various
 polycyanometallates and [Cu(dmpn)2]2+(dmpn =
 2,2-dimethyl-1,3-diaminopropane): synthesis, crystal structures and
 magnetic properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00235F
_journal_year                    2020
_chemical_formula_sum            'C30 H63 Cu2 N17 O2 W'
_chemical_formula_weight         1004.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-26 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                110.907(5)
_cell_angle_beta                 101.897(4)
_cell_angle_gamma                106.357(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4179(4)
_cell_length_b                   16.2543(9)
_cell_length_c                   16.2716(8)
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.230
_cell_measurement_theta_min      2.625
_cell_volume                     2098.0(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXL (Sheldrick, 2018)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10757
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        63.880
_diffrn_reflns_theta_max         63.880
_diffrn_reflns_theta_min         3.094
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.533
_exptl_absorpt_correction_T_max  0.228
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS '(Bruker,  2004)'
;
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.320
_refine_diff_density_max         2.274
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         6756
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.4777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6365
_reflns_number_total             6756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00235f2.cif
_cod_data_source_block           W
_cod_database_code               7240149
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.185
_shelx_estimated_absorpt_t_max   0.229
_shelx_res_checksum              13428