Dimethyl [α-(Benzylamino)-<i>p</i>-chlorobenzyl]phosphonate
Liu, X.-L.; Zhou, Y.; Li, W.-Z.; Fan, Z.; Miao, F.-M.; Mao, L.-J.; Chen, R.-Y.; Acta Crystallographica Section C 51 (1995) 2350–2352; doi:10.1107/S0108270195005245

data_2004073
_publ_section_title
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 Dimethyl [\a-(Benzylamino)-<i>p</i>-chlorobenzyl]phosphonate
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2350
_journal_page_last               2352
_journal_paper_doi               10.1107/S0108270195005245
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H19 Cl N O3 P'
_chemical_formula_weight         339.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                87.51(2)
_cell_angle_beta                 80.91(2)
_cell_angle_gamma                73.42(3)
_cell_formula_units_Z            4
_cell_length_a                   10.857(3)
_cell_length_b                   11.445(2)
_cell_length_c                   13.916(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1636.5(7)
_computing_cell_refinement       'MolEN (Fair, 1990)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6186
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -8.1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.34
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.105
_refine_ls_goodness_of_fit_obs   1.51
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     513
_refine_ls_number_reflns         2646
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         '0.55 (H703 z)'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2646
_reflns_number_total             5512
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ab1259.cif
_cod_data_source_block           ab1259a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
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 
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_cod_database_code               2004073