4-Hydroxy-2,6-bis[(4-methylpiperazinyl)methyl]benzonitrile Monohydrate
Gunasekaran, K.; Shanmuga Sundara Raj, S.; Velmurugan, D.; Rajendran, T. M.; Kandaswamy, M.; Acta Crystallographica Section C 53 (1997) 1116–1117; doi:10.1107/S010827019700214X

data_2006422
_publ_section_title
;
 4-Hydroxy-2,6-bis[(4-methylpiperazinyl)methyl]benzonitrile Monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1116
_journal_page_last               1117
_journal_paper_doi               10.1107/S010827019700214X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C19 H29 N5 O.H2 O'
_chemical_formula_sum            'C19 H31 N5 O2'
_chemical_formula_weight         361.49
_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                 112.70(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.250(3)
_cell_length_b                   9.1340(10)
_cell_length_c                   13.8190(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      22
_cell_measurement_theta_min      14
_cell_volume                     3988(3)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz, 1978)'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2992
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <1.3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.61
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_meas      1.251
_exptl_crystal_density_method    flotation
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.878
_refine_ls_hydrogen_treatment    'All H atoms refined'
_refine_ls_number_parameters     346
_refine_ls_number_reflns         2454
_refine_ls_R_factor_obs          .06
_refine_ls_shift/esd_max         0.023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.019F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .082
_reflns_number_observed          2454
_reflns_number_total             2812
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pt1043.cif
_cod_data_source_block           pt1043a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.019F^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)+0.019F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3988.3(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006422