The monopotassium salt of the ligand of a Ziegler–Natta catalyst
Schaefer, W. P.; Cotter, W. D.; Bercaw, J. E.; Acta Crystallographica Section C 49 (1993) 1489–1492; doi:10.1107/S0108270193001842

data_2001450
_publ_section_title
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 The monopotassium salt of the ligand of a Ziegler--Natta catalyst
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1489
_journal_page_last               1492
_journal_paper_doi               10.1107/S0108270193001842
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'K(C15 H28 N Si).C4 H8 O'
_chemical_formula_sum            'C19 H36 K N O Si'
_chemical_formula_weight         361.68
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.13(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.799(3)
_cell_length_b                   10.676(5)
_cell_length_c                   19.894(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      17
_cell_measurement_theta_min      6
_cell_volume                     2275.8(13)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4870
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        'within counting statistics'
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.29
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.06
_exptl_crystal_description       'Irregular parallelepiped'
_exptl_crystal_size_max          1.22
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.36
_refine_ls_hydrogen_treatment    'noref (except NH)'
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2116
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.13
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.013
_reflns_number_observed          2116
_reflns_number_total             2116
_cod_data_source_file            hh1051.cif
_cod_data_source_block           hh1051_structure_1_of_1
_cod_depositor_comments
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 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~^2^)' 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^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001450