Crystal Structure of Bis(2-methoxy-6-((<i>Z</i>)-(<i>p</i>-tolylimino)methyl)phenoxy)palladium
KASSIM, Karimah; KAHAR, Muhammad Ashraf Mohd; YAMIN, Bohari M.; MANAN, Mohd Abdul Fatah Abdul; YUSOF, M. Sukeri M.; X-ray Structure Analysis Online 35 (2019) 25–; doi:10.2116/xraystruct.35.25

data_1551529
_publ_section_title
;
 Crystal Structure of
 Bis(2-methoxy-6-((&lt;i&gt;Z&lt;/i&gt;)-(&lt;i&gt;p&lt;/i&gt;-tolylimino)methyl)phenoxy)palladium
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              25
_journal_paper_doi               10.2116/xraystruct.35.25
_journal_volume                  35
_journal_year                    2019
_chemical_formula_moiety         'C30 H28 N2 O4 Pd'
_chemical_formula_sum            'C30 H28 N2 O4 Pd'
_chemical_formula_weight         586.94
_chemical_melting_point          560
_chemical_name_common
;
bis(2-methoxy-6-((Z)-(p-tolyimino)-
methyl)phenoxy)palladium
;
_chemical_name_systematic
;
bis(2-methoxy-6-((Z)-(p-tolyimino)-
methyl)phenoxy)palladium
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.327(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0221(14)
_cell_length_b                   11.6615(13)
_cell_length_c                   8.4898(9)
_cell_measurement_reflns_used    17828
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.9
_cell_volume                     1278.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL- (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         2.984
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.590
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+2.4144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2587
_reflns_number_total             3186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            35_25_1.txt
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_database_code               1551529
_shelx_estimated_absorpt_t_min   0.657
_shelx_estimated_absorpt_t_max   0.887
_shelxl_version_number           2013-3
_shelx_res_checksum              88718
_shelx_hkl_checksum              80697