Solution and solid state coexistence of head‒head and head‒tail isomers in dimeric Pd(II) and Pt(II) complexes of the type [M2(a‒a)2(µ-L-N3N4)2]2+ with a bridging triazolopyrimidine ligand and chelating bidentate diamines
Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; J. Chem. Soc., Dalton Trans.  (2002) 4740–4745; doi:10.1039/b207263g

data_1101084
_publ_section_title
;
 Solution and solid state coexistence of head--head and head--tail
 isomers in dimeric Pd(II) and Pt(II) complexes of the type
 [M2(a--a)2(&#x00B5;-L-N3N4)2]2+ with a bridging triazolopyrimidine
 ligand and chelating bidentate diamines
;
_journal_issue                   24
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4740
_journal_page_last               4745
_journal_paper_doi               10.1039/b207263g
_journal_year                    2002
_chemical_formula_sum            'C34 H26 Cl2 N12 O12 Pd2'
_chemical_formula_weight         1078.37
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.468(6)
_cell_length_b                   20.652(10)
_cell_length_c                   25.162(5)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      12.5
_cell_volume                     8038(5)
_computing_cell_refinement       'STADI4 (STOE, 1996)'
_computing_data_collection       'STADI4 (STOE, 1996)'
_computing_data_reduction        'X-RED  (STOE, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE STADI4 4-circle-diffractometer'
_diffrn_measurement_method
; Scan width (omega) = 1.05 - 1.20, scan ratio 2theta:omega = 1.00
I(Net) and sigma(I) calculated according to Blessing (1987)
;
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1512
_diffrn_reflns_av_sigmaI/netI    0.2649
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7765
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        7.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.7230
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.485
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7060
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.485
_refine_ls_R_factor_all          0.2782
_refine_ls_R_factor_gt           0.1483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2413
_refine_ls_wR_factor_ref         0.2882
_reflns_number_gt                3251
_reflns_number_total             7060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207263g.txt
_cod_data_source_block           compound3
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorrombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               1101084