Lithiated α-cyanophosphonates: self-assembly of two-dimensional molecular sheets composed of interconnected twenty-four membered rings †
Henderson, Kenneth W.; Kennedy, Alan R.; McKeown, Arlene E.; Strachan, Diane; Journal of the Chemical Society, Dalton Transactions  (2000) 4348–; doi:10.1039/b007038f

data_7010218
_publ_contact_author
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Alan Kennedy 
Dept. of P & A Chemistry
University of Strathclyde
295 Cathedral St
Glasgow G1 1XL
Scotland 
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_publ_section_title
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 Lithiated \a-cyanophosphonates: self-assembly of two-dimensional
 molecular sheets composed of interconnected twenty-four membered
 rings&#x200A;&#x2020;
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_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4348
_journal_paper_doi               10.1039/b007038f
_journal_year                    2000
_chemical_formula_sum            'C20 H38 Li2 N2 O8 P2'
_chemical_formula_weight         510.34
_chemical_name_systematic
; 
 ? 
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_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                 97.83(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.926(8)
_cell_length_b                   11.024(5)
_cell_length_c                   16.663(9)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      8.12
_cell_measurement_theta_min      5.41
_cell_volume                     2716(2)
_computing_cell_refinement       ' " '
_computing_data_collection       'MSC diffractometer control'
_computing_data_reduction        texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Rigaku AFC7S Diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4936
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        2.71
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.9233
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0661P)^2^+3.3413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                3534
_reflns_number_total             4776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007038f.txt
_cod_data_source_block           kendalt_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+3.3413P] 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^)+(0.0661P)^2^+3.3413P] 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      P21/n
_cod_database_code               7010218