Self-assembly of a palladium complex formed from two U-shaped calixsalen molecules.
Borisova, Nataliya E.; Askerov, Rizvan K. O.; Maharramov, Abel M.; Khrustalev, Victor N.; Reshetova, Marina D.; Ustunyuk, Yuri A.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 5768–5771; doi:10.1039/c002813d

data_7025684
_publ_section_title
;
 Self-assembly of a palladium complex formed from two U-shaped calixsalen
 molecules.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5768
_journal_page_last               5771
_journal_paper_doi               10.1039/c002813d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C72 H80 Cl4 N8 O4 Pd2, C H2 Cl2, 0.5(H2 O)'
_chemical_formula_sum            'C73 H83 Cl6 N8 O4.5 Pd2'
_chemical_formula_weight         1569.97
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.824(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.321(2)
_cell_length_b                   16.946(3)
_cell_length_c                   20.595(4)
_cell_measurement_reflns_used    437
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      15.93
_cell_measurement_theta_min      2.25
_cell_volume                     4116.0(13)
_computing_cell_refinement       'SAINTPlus, v. 6.2 (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINTPlus, v. 6.2 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_sigmaI/netI    0.2838
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39002
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         8054
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.2250
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                3398
_reflns_number_total             8054
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c002813d.txt
_cod_data_source_block           B-360
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4116.2(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C73 H83 Cl6 N8 O4.50 Pd2'
_cod_database_code               7025684