Molecular Tricorns: Self-Assembly of Trinuclear Palladium(II) Complexes
Riccardo F. Carina; Alan F. Williams; Gérald Bernardinelli; Inorganic Chemistry 40 (2001) 1826–1832; doi:10.1021/ic0009526

data_4319500
_publ_contact_author
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     Dr G\'erald Bernardinelli
     Laboratoire de Cristallographie
     Universit\'e de Gen\`eve
     24, quai E. Ansermet
     CH - 1211 Gen\`eve 4
     Switzerland
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_publ_contact_author_email       gerald.bernardinelli@cryst.unige.ch
_publ_contact_author_fax         '(+[41] 22) 702 61 08'
_publ_contact_author_phone       '(+[41] 22) 702 62 02'
_publ_section_title
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 Molecular Tricorns: Self-Assembly of Trinuclear Palladium(II) Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1826
_journal_page_last               1832
_journal_paper_doi               10.1021/ic0009526
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '[Pd(C21H17N5)(C3H5O2)2] (CH3CN)'
_chemical_formula_sum            'C29 H30 N6 O4 Pd'
_chemical_formula_weight         633.0
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             1999-09-28
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             199-09-28
_cell_angle_alpha                90.00000
_cell_angle_beta                 95.903(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.4830(10)
_cell_length_b                   23.615(4)
_cell_length_c                   16.413(5)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      21.10
_cell_volume                     2885.0(11)
_computing_cell_refinement       Xtal_latcon
_computing_data_collection       Philips_PW1100
_computing_data_reduction        xtal_REFCAL_LSABS_SORTRF
_computing_molecular_graphics    XTA_GX3
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    mULTAN_87
_diffrn_measurement_device_type  Philips_PW1100_4_circle_diffractometer
_diffrn_measurement_method       \w-2\q_scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .047
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4161
_diffrn_reflns_theta_max         23.04
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_time  45
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.6758
_exptl_absorpt_correction_T_max  .17259
_exptl_absorpt_correction_T_min  .14675
_exptl_absorpt_correction_type   Analytical_integration
_exptl_absorpt_process_details   xtal_lsabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .16
_refine_diff_density_max         .697
_refine_diff_density_min         -.652
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.731
_refine_ls_hydrogen_treatment    calculated
_refine_ls_number_parameters     359
_refine_ls_number_reflns         2722
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          .012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2(Fo)+0.0001(Fo^2)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .046
_reflns_number_gt                2722
_reflns_number_total             4011
_reflns_threshold_expression     refl_observed_if_F____>_4.00_sigma(F___)
_cod_data_source_file            ic0009526.cif
_cod_data_source_block           CARI
_cod_depositor_comments
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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 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_formula_sum        'C29 H30 O4 N6 Pd'
_cod_database_code               4319500