1,5-Bis[4,4-dimethyl-1-(4-methylphenyl)-5-(1-piperidinio)-1-penten-3-ylidene]carbonohydrazide Dichloride Methanol Solvate
Yang, J.; Kumar, P.; Dimmock, J. R.; Quail, J. W.; Acta Crystallographica Section C 53 (1997) 140–143; doi:10.1107/S0108270196012607

data_2005866
_publ_section_title
;1,5-Bis[4,4-dimethyl-1-(4-methylphenyl)-5-(1-piperidinio)-1-penten-3-ylidene]carbonohydrazide
 Dichloride Methanol Solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              140
_journal_page_last               143
_journal_paper_doi               10.1107/S0108270196012607
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C39 H58 N6 O 2+,2Cl -,C H3 O H'
_chemical_formula_sum            'C40 H62 Cl2 N6 O2'
_chemical_formula_weight         729.87
_chemical_name_systematic
;1,5-Bis[4,4-dimethyl-1-(4-methylphenyl)-5-(1-piperidinio)-1-penten-3-ylidene]-
carbonohydrazide
 Dichloride Methanol Solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 115.389(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.0187(20)
_cell_length_b                   13.546(4)
_cell_length_c                   18.092(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      14.50
_cell_measurement_theta_min      8.50
_cell_volume                     3989.4(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1988)'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX ORTEPII (Johnson, 1976)'
_computing_publication_material
'NRCVAX TABLES Jan 94 Version and NRCVAX UTILITY'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5748
_diffrn_reflns_theta_max         22.42
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.20
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      1.216
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             1577.54
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.57
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         3039
_refine_ls_R_factor_all          0.123
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.059
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          3039
_reflns_number_total             5161
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ha1170.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0003F^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)+0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3989.6(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005866