New insight into solid-state molecular dynamics: mechanochemical synthesis of azobenzene/triphenylphosphine palladacycles
Dominik Cincic; Marina Juribasic; Darko Babic; Kresimir Molcanov; Primoz Sket; Janez Plavec; Manda Curic; Chem.Commun. 47 (2011) 11543–; doi:10.1039/c1cc15377c

data_7106965
_publ_section_title
;
 New insight into solid-state molecular dynamics: mechanochemical
 synthesis of azobenzene/triphenylphosphine palladacycles
;
_journal_name_full               Chem.Commun.
_journal_page_first              11543
_journal_paper_doi               10.1039/c1cc15377c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C49 H40 Cl2 N2 P2 Pd2'
_chemical_formula_sum            'C49 H40 Cl2 N2 P2 Pd2'
_chemical_formula_weight         1002.47
_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'
_audit_creation_date             2011-05-12T16:16:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.3200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.36700(10)
_cell_length_b                   18.4303(2)
_cell_length_c                   18.4227(2)
_cell_measurement_reflns_used    12070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9142
_cell_measurement_theta_min      2.5394
_cell_volume                     4282.99(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23737
_diffrn_reflns_theta_full        76.1
_diffrn_reflns_theta_max         76.1
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    8.911
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.35712
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.274
_refine_diff_density_min         -2.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+14.8687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                7544
_reflns_number_total             8856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15377c.txt
_cod_data_source_block           manda-mab
_cod_original_cell_volume        4282.99(7)
_cod_database_code               7106965