2,3-Benzo-11-(2-cyanoethyl)-1,4-dioxa-7,11,15-triazacycloheptadec-2-ene-6,16-dione‒Water (1/1)
Hundal, G.; Hundal, M. S.; Kumar, S.; Singh, H.; Sanz-Aparicio, J.; Acta Crystallographica Section C 51 (1995) 1459–1462; doi:10.1107/S0108270195000424

data_2003667
_publ_section_title
;2,3-Benzo-11-(2-cyanoethyl)-1,4-dioxa-7,11,15-triazacycloheptadec-2-ene-6,16-dione--Water
 (1/1)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1459
_journal_page_last               1462
_journal_paper_doi               10.1107/S0108270195000424
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C19 H26 N4 O4,H2 O1'
_chemical_formula_sum            'C19 H28 N4 O5'
_chemical_formula_weight         392.46
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 107.75(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.395(3)
_cell_length_b                   13.517(1)
_cell_length_c                   14.905(2)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    298
_cell_measurement_theta_max      40
_cell_measurement_theta_min      2
_cell_volume                     4105.3(9)
_diffrn_measurement_device       'Seifert XRD3000S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3125
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_meas      1.25
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.05
_refine_ls_extinction_method     none?
_refine_ls_goodness_of_fit_obs   0.54
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1428
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = k/[a + b|F~o~|]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1428
_reflns_number_total             3049
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hr1051.cif
_cod_data_source_block           hr1051a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = k/[a + b|F~o~|]^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = k/[a +
b|F~o~|]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4105.6(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003667