Synthesis and structural chemistry of CoII, CuII, CuI and PdII complexes containing a flexible monoselenoether ligand
Cargnelutti, Roberta; Delgado, Cássia P.; Cervo, Rodrigo; Tirloni, Bárbara; Burrow, Robert A.; Lang, Ernesto S.; New Journal of Chemistry 42 (2018) 17185–; doi:10.1039/C8NJ03621G

data_7057780
_publ_section_title
;
 Synthesis and structural chemistry of CoII, CuII, CuI and PdII complexes
 containing a flexible monoselenoether ligand
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17185
_journal_paper_doi               10.1039/C8NJ03621G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety
;
0.27(C20 H16 Cl2 Cu2 N4 S2 Se2, 0.73(C20 H16 Cl2 Cu2 N4 Se4)
;
_chemical_formula_sum            'C20 H16 Cl2 Cu2 N4 S0.55 Se3.45'
_chemical_formula_weight         800.39
_chemical_melting_point          444.1(10)
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-08-27 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                82.4090(10)
_cell_angle_beta                 73.8920(10)
_cell_angle_gamma                67.8180(10)
_cell_formula_units_Z            1
_cell_length_a                   8.0642(3)
_cell_length_b                   8.6710(3)
_cell_length_c                   9.5068(3)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.47
_cell_volume                     591.11(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  vim
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29331
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.640
_diffrn_reflns_theta_min         2.400
_exptl_absorpt_coefficient_mu    3.905
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS(Bruker, 2007) was used to perform the data scaling
        and semi-empirical absorption correction based on symmetry-
        related refkections.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_description       Block
_exptl_crystal_F_000             382
_exptl_crystal_recrystallization_method 'mother liquor'
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3624
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0109P)^2^+1.1193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                3323
_reflns_number_total             3624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03621g2.cif
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '443.15-445.15' was changed to
'444.1(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057773--7057780.cif.
;
_cod_database_code               7057780
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.619
_shelx_estimated_absorpt_t_max   0.698
_shelx_res_checksum              55839
_shelx_hkl_checksum              16251