Cyclohexylphosphonic acid
Merz, Klaus; Knüfer, Annegret; Acta Crystallographica Section C 58 (2002) o187–o188; doi:10.1107/S0108270102001439

data_2012583
_publ_section_title
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 Cyclohexylphosphonic acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o187
_journal_page_last               o188
_journal_paper_doi               10.1107/S0108270102001439
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C6 H13 O3 P'
_chemical_formula_sum            'C6 H13 O3 P'
_chemical_formula_weight         164.13
_chemical_name_systematic
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Cyclohexylphosphonic acid
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8193(14)
_cell_length_b                   6.7291(13)
_cell_length_c                   9.0902(18)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      3.4
_cell_volume                     403.44(15)
_computing_cell_refinement       'SMART Query or SAINT?'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXL97 Query or SHELXTL?'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) Query or SHELXTL?'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) Query or SHELXTL?'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full .984
_diffrn_measured_fraction_theta_max .984
_diffrn_measurement_device_type  'Bruker SMART CCD 1000 area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .027
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1901
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    .290
_exptl_absorpt_correction_T_max  .971
_exptl_absorpt_correction_T_min  .890
_exptl_absorpt_correction_type   'empirical (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             176
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .58
_refine_diff_density_min         -.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.1287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .100
_refine_ls_wR_factor_ref         .103
_reflns_number_gt                697
_reflns_number_total             762
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1491.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
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_cod_original_cell_volume        403.43(14)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2012583
_cod_database_fobs_code          2012583