Crystal Structure of 2,2′-(((2,2-Dimethylpropane-1,3-diyl)bis(azanylylidene))bis(methanylylidene))bis(4-methoxyphenol)palladium(II)
AHMAD, Shahrul Nizam; BAHRON, Hadariah; TAJUDDIN, Amalina M.; YUSOF, M. Sukeri M.; X-ray Structure Analysis Online 33 (2017) 73–; doi:10.2116/xraystruct.33.73

data_1551584
_publ_section_title
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 Crystal Structure of
 2,2&#x2032;-(((2,2-Dimethylpropane-1,3-diyl)bis(azanylylidene))bis(methanylylidene))bis(4-methoxyphenol)palladium(II)
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_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              73
_journal_paper_doi               10.2116/xraystruct.33.73
_journal_volume                  33
_journal_year                    2017
_chemical_formula_moiety         'C21 H21 N2 O4 Pd'
_chemical_formula_sum            'C21 H21 N2 O4 Pd'
_chemical_formula_weight         471.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.0547(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5115(7)
_cell_length_b                   10.5337(6)
_cell_length_c                   15.0080(9)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.390
_cell_measurement_theta_min      2.818
_cell_volume                     1973.0(2)
_computing_cell_refinement       'APEX2 (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  "'SHELXL-2013 and local programs"
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59693
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.390
_diffrn_reflns_theta_min         2.818
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0415
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3984
_reflns_number_total             4937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            33_73_1.txt
_cod_data_source_block           a
_cod_database_code               1551584
_shelx_estimated_absorpt_t_min   0.753
_shelx_estimated_absorpt_t_max   0.860
_shelxl_version_number           2013-3
_shelx_res_checksum              46261
_shelx_hkl_checksum              52146