4-Chloro-2,6-bis(morpholinomethyl)phenol
Shanmuga Sundara Raj, S.; Velmurugan, D.; Subramanian, E.; Kandaswamy, M.; Acta Crystallographica Section C 50 (1994) 2009–2010; doi:10.1107/S0108270194000351

data_2010280
_publ_section_title
;
 4-Chloro-2,6-bis(morpholinomethyl)phenol
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2009
_journal_page_last               2010
_journal_paper_doi               10.1107/S0108270194000351
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H23 Cl N2 O3'
_chemical_formula_weight         326.82
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 94.65(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.798(2)
_cell_length_b                   10.771(3)
_cell_length_c                   14.235(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     1650.2(7)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3329
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <=1.35
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.18
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.73
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     291
_refine_ls_number_reflns         2803
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.024F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          2803
_reflns_number_total             3065
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ha1066.cif
_cod_data_source_block           ha1066a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.024F^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) +
0.024F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1650.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H23 Cl1 N2 O3'
_cod_database_code               2010280