Lithium, Magnesium, and Zinc Iminophosphorano(8-quinolyl)methanide Complexes: Syntheses, Characterization, and Activity in ε-Caprolactone Polymerization
Wang, Zhong-Xia; Qi, Chun-Yan; Organometallics 26 (2007) 2243–; doi:10.1021/om0610400

data_4072797
_publ_section_title
;
 Lithium, Magnesium, and Zinc Iminophosphorano(8-quinolyl)methanide
 Complexes:&#x00A0; Syntheses, Characterization, and Activity in
 \e-Caprolactone Polymerization
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2243
_journal_paper_doi               10.1021/om0610400
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C20 H30 Cl N2 P Zn'
_chemical_formula_weight         430.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.302(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.705(5)
_cell_length_b                   9.564(2)
_cell_length_c                   21.744(6)
_cell_measurement_reflns_used    3053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.85
_cell_volume                     4454.4(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24826
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.749430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_size_max          0.16
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+2.0330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                5790
_reflns_number_total             9361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0610400si20070202_074004.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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:

'_exptl_crystal_density_meas' value 'NONE' 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_original_cell_volume        4454.5(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4072797