Amine-Functionalized Indazolin-3-ylidene Complexes of Palladium(II) by Postmodification of a Single Precursor
Bernhammer, Jan C.; Singh, Harvenjit; Huynh, Han Vinh; Organometallics 33 (2014) 4295–; doi:10.1021/om5006275

data_4084234
_publ_section_title
;
 Amine-Functionalized Indazolin-3-ylidene Complexes of Palladium(II) by
 Postmodification of a Single Precursor
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4295
_journal_paper_doi               10.1021/om5006275
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C29 H52 Br3 Cl6 N4 Pd'
_chemical_formula_weight         1015.57
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                82.908(3)
_cell_angle_beta                 72.160(2)
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_cell_formula_units_Z            2
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_computing.structure_solution    'SHELXS--97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    3.803
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Thin_Plate
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_exptl_crystal_size_mid          0.12
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0513
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+17.7735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5553
_reflns_number_total             7172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5006275_si_002.cif
_cod_data_source_block           E144
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4084233--4084235.cif.

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 
;
_cod_database_code               4084234
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_shelxl_version_number           2013-4
_shelx_res_checksum              17165
_shelx_hkl_checksum              84701