Ferrocenylpyrazolyl palladium complexes as catalysts for the polymerisation of 1-heptene and 1-octene to highly branched polyolefins.
Obuah, Collins; Munyaneza, Apollinaire; Guzei, Ilia A.; Darkwa, James; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8940–8950; doi:10.1039/c4dt00931b

data_7030487
_publ_section_title
;
 Ferrocenylpyrazolyl palladium complexes as catalysts for the
 polymerisation of 1-heptene and 1-octene to highly branched polyolefins.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8940
_journal_page_last               8950
_journal_paper_doi               10.1039/c4dt00931b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C16 H16 Fe N2 O2'
_chemical_formula_sum            'C16 H16 Fe N2 O2'
_chemical_formula_weight         324.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 129.7089(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.4156(8)
_cell_length_b                   11.9238(3)
_cell_length_c                   21.4772(5)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.91
_cell_volume                     5795.2(3)
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 Ver. 2.1-4 (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.50\% \w and 0.5 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0437
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_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42154
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    8.394
_exptl_absorpt_correction_T_max  0.2793
_exptl_absorpt_correction_T_min  0.1449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2007)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0810P)^2^+39.8035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                4645
_reflns_number_total             5281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt00931b2.cif
_cod_data_source_block           darkwa113
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7030484--7030489.cif.
;
_cod_original_sg_symbol_Hall     '-C 2yc      '
_cod_original_sg_symbol_H-M      'C 1 2/c 1   '
_cod_database_code               7030487