Zirconium complexes of cyclopenta[b]pyridine: synthesis, structure, and olefin polymerization catalysis
Ryabov, Alexey N.; Izmer, Vyatcheslav V.; Borisenko, Anatoly A.; Canich, Jo Ann M.; Kuz'mina, Lyudmila G.; Howard, Judith A. K.; Voskoboynikov, Alexander Z.; Journal of the Chemical Society, Dalton Transactions  (2002) 2995–; doi:10.1039/b201829b

data_7011579
_publ_section_title
;
 Zirconium complexes of cyclopenta[b]pyridine: synthesis, structure,
 and olefin polymerization catalysis
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2995
_journal_paper_doi               10.1039/b201829b
_journal_year                    2002
_chemical_formula_sum            'C18 H21 Cl2 N Zr'
_chemical_formula_weight         413.48
_chemical_name_systematic
; 
? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.552(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.546(2)
_cell_length_b                   8.7659(11)
_cell_length_c                   14.989(2)
_cell_measurement_temperature    120.0(2)
_cell_volume                     1764.4(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3251
_diffrn_reflns_av_sigmaI/netI    0.2329
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11395
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.922
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       0.0056(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          0.1745
_refine_ls_R_factor_obs          0.0933
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1122P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2837
_refine_ls_wR_factor_obs         0.2161
_reflns_number_observed          1816
_reflns_number_total             3479
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b201829b.txt
_cod_data_source_block           v
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1122P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1122P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011579