2,2'-Biphenyl (cyclohexylamino)phosphonate: a hydrogen-bonded dimer
Muthaiah, C.; Kumara Swamy, K. C.; Acta Crystallographica Section C 55 (1999) 110–112; doi:10.1107/S0108270198010087

data_2008063
_publ_contact_author
;
      Dr K. C. Kumara Swamy
      School of Chemistry
      University of Hyderabad
      Hyderabad  500 046
      A.P.
      India
;
_publ_section_title
;
 2,2'-Biphenyl (cyclohexylamino)phosphonate: a hydrogen-bonded dimer
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              110
_journal_page_last               112
_journal_paper_doi               10.1107/S0108270198010087
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C18 H20 N O3 P'
_chemical_formula_sum            'C18 H20 N O3 P'
_chemical_formula_weight         329.32
_chemical_melting_point          433.0(10)
_chemical_name_common            (2,2'-biphenoxy)(cyclohexylamino)phosphate
_chemical_name_systematic
;
 2,2'-Biphenyl (Cyclohexylamino)phosphonate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.77(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.834(2)
_cell_length_b                   12.159(4)
_cell_length_c                   12.438(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     1650.2(8)
_computing_data_reduction        'Xtal3.4 (Hall et al., 1995)'
_computing_molecular_graphics    'ORTEX 5j (McArdle, 1995)'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius MACH-3 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3030
_diffrn_reflns_reduction_process Xtal3.4
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.641
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0817P)^2^+0.6840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.148
_reflns_number_observed          2058
_reflns_number_total             2890
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1092.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '432-434K' was changed to '433.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '432-434K' was changed to '433.0(10)'
- the average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0817P)^2^+0.6840P] 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^)+(0.0817P)^2^+0.6840P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1650.4(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008063