Octadentate flexible ligands as a platform for a variety of homo and heterometallic complexes containing diphenoxido and phenoxido/azido bridging groups: synthesis, structure and magnetic properties
Pramanik, Koushik; Malpaharia, Pijush; Colacio, Enrique; Das, Babulal; Chandra, Swapan K.; New Journal of Chemistry 42 (2018) 6332–; doi:10.1039/C7NJ05112C

data_7057134
_publ_section_title
;
 Octadentate flexible ligands as a platform for a variety of homo and
 heterometallic complexes containing diphenoxido and phenoxido/azido
 bridging groups: synthesis, structure and magnetic properties
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6332
_journal_paper_doi               10.1039/C7NJ05112C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C58 H68 Cl N13 Ni4 O22'
_chemical_formula_weight         1569.54
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           Orthohombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-31 deposited with the CCDC.
2018-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9710(3)
_cell_length_b                   17.2506(4)
_cell_length_c                   32.9419(7)
_cell_measurement_reflns_used    5724
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     6802.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            73688
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00002(7)
_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   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+1.5518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                4479
_reflns_number_total             8403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj05112c2.cif
_cod_data_source_block           skc-3g_0m
_cod_depositor_comments
'Adding full bibliography for 7057128--7057135.cif.'
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7057134