Synthesis and anti-proliferative activities of amine capped Pd and Pt macrocycles of 4,4′-dipyridylselenides
Chaudhari, K. R.; Kunwar, A.; Bhuvanesh, N.; Dey, S.; New Journal of Chemistry 44 (2020) 7329–7337; doi:10.1039/C9NJ06052A

data_7059452
_publ_section_title
;
 Synthesis and anti-proliferative activities of amine capped Pd and Pt
 macrocycles of 4,4&#x2032;-dipyridylselenides
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7329
_journal_page_last               7337
_journal_paper_doi               10.1039/C9NJ06052A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C10 H8 N2 Se'
_chemical_formula_weight         235.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_audit_update_record
;
2019-10-31 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                105.276(4)
_cell_angle_beta                 105.188(4)
_cell_angle_gamma                98.713(4)
_cell_formula_units_Z            2
_cell_length_a                   5.7164(6)
_cell_length_b                   8.4317(8)
_cell_length_c                   10.3840(10)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      37.72
_cell_measurement_theta_min      3.80
_cell_volume                     452.69(8)
_computing_cell_refinement
; 
  APEX-II(BRUKER-NONIUS, 2003) 
;
_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'
_computing_data_reduction        APEX-II
_computing_molecular_graphics    Olex2
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22544
_diffrn_reflns_theta_full        38.09
_diffrn_reflns_theta_max         38.09
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.095
_exptl_absorpt_correction_T_max  0.4661
_exptl_absorpt_correction_T_min  0.2912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.40
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_refine_diff_density_max         1.353
_refine_diff_density_min         -1.208
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         4772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.0843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                4344
_reflns_number_total             4772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj06052a2.cif
_cod_data_source_block           sdb
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059451--7059452.cif.

 Adding full bibliography for 7059451--7059452.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7059452