Structure of a cyclopalladated complex, [PdCl(C~37~H~32~N)]
Tomita, K.; Caires, A.C.; Luccaneto, V.A.De.; Mauro, A.E.; Acta Crystallographica Section C 50 (1994) 1872–1873; doi:10.1107/S0108270194006475

data_2010301
_publ_section_title
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 Structure of a cyclopalladated complex, [PdCl(C~37~H~32~N)]
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1872
_journal_page_last               1873
_journal_paper_doi               10.1107/S0108270194006475
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C37 H32 Cl1 N1 Pd1'
_chemical_formula_sum            'C37 H32 Cl N Pd'
_chemical_formula_weight         632.51
_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_type_scat_source
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989).'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   14.3000(10)
_cell_length_b                   18.2020(10)
_cell_length_c                   23.3470(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      11
_cell_volume                     6077.0(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9173
_diffrn_reflns_theta_max         30.3
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.72
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       plate-like
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.62
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4926
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          4926
_reflns_number_total             9173
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            hu1095.cif
_cod_data_source_block           hu1095a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

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

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C37 H32 Cl1 N1 Pd1'
_cod_database_code               2010301