A Novel Bis(phosphido)pyridine [PNP]2−Pincer Ligand and Its Potassium and Bis(dimethylamido)zirconium(IV) Complexes
Winston, Matthew S.; Bercaw, John E.; Organometallics 29 (2010) 6408–; doi:10.1021/om100775g

data_4067016
_publ_section_title
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 A Novel Bis(phosphido)pyridine [PNP]2&#x2212;Pincer Ligand and Its
 Potassium and Bis(dimethylamido)zirconium(IV) Complexes
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_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6408
_journal_paper_doi               10.1021/om100775g
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C82 H90 K4 N2 O6 P4'
_chemical_formula_sum            'C82 H90 K4 N2 O6 P4'
_chemical_formula_weight         1479.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.015(5)
_cell_angle_beta                 87.679(5)
_cell_angle_gamma                77.118(5)
_cell_formula_units_Z            1
_cell_length_a                   10.1565(12)
_cell_length_b                   11.1487(11)
_cell_length_c                   17.888(2)
_cell_measurement_reflns_used    5485
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.29
_cell_volume                     1966.6(4)
_computing_cell_refinement       'Bruker SAINT-Plus v7.66A'
_computing_data_collection       'Bruker APEX2 v2009.7-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.66A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 9 settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7027
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v2008/2, Bruker-AXS, Madison, WI'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
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_refine_ls_number_reflns         7027
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_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                4533
_reflns_number_total             7027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100775g_si_001.cif
_cod_data_source_block           msw11
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067016