Cd(II), Zn(II), and Pd(II) Complexes of an Isoindoline Pincer Ligand: Consequences of Steric Crowding
Brandon L. Dietrich; Jonathan Egbert; Aimee M. Morris; Mark Wicholas; Oren P. Anderson; Susie M. Miller; Inorganic Chemistry 44 (2005) 6476–6481; doi:10.1021/ic0506916

data_4309529
_publ_section_title
;
Cd(II), Zn(II), and Pd(II) Complexes of an Isoindoline Pincer Ligand:
Consequences of Steric Crowding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6476
_journal_page_last               6481
_journal_paper_doi               10.1021/ic0506916
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C40 H38 Cd N12 O6'
_chemical_formula_weight         895.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.748(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.055(4)
_cell_length_b                   20.270(5)
_cell_length_c                   15.082(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4206.8(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26439
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.159
_exptl_crystal_density_diffrn    2.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3664
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0106(5)
_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   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          2.352
_refine_ls_shift/su_mean         0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+11.3454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                5190
_reflns_number_total             6088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0506916si20050503_013017.cif
_cod_data_source_block           mw102m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2020-09-22
Z changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            8
_cod_original_cell_volume        4206.7(19)
_cod_database_code               4309529