<i>p</i>-Dimethylaminobenzaldehyde 4,5-Diaza-9-fluorenylidenehydrazone Monohydrate
Lu, Z.-L.; Duan, C.-Y.; Tian, Y.-P.; You, X.-Z.; Fun, H.-K.; Sivakumar, K.; Acta Crystallographica Section C 51 (1995) 2078–2080; doi:10.1107/S0108270195004446

data_2003978
_publ_section_title
;
 <i>p</i>-Dimethylaminobenzaldehyde 4,5-Diaza-9-fluorenylidenehydrazone
 Monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2078
_journal_page_last               2080
_journal_paper_doi               10.1107/S0108270195004446
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H17 N5,H2O'
_chemical_formula_sum            'C20 H19 N5 O'
_chemical_formula_weight         345.40
_chemical_name_systematic
;
p-N,N-dimethylaminobenzaldehyde-4,5-diazafluorene-9-hydrazone monohydrate.
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.56(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.250(4)
_cell_length_b                   16.424(4)
_cell_length_c                   12.639(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     3472.6(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0437
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -01
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -01
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -013
_diffrn_reflns_number            2750
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .18
_refine_diff_density_max         .165
_refine_diff_density_min         -0.158
_refine_ls_extinction_coef       .0021(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   .879
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_obs          .0399
_refine_ls_shift/esd_max         .000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0490P)^2^] where P=(Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0994
_refine_ls_wR_factor_obs         .0914
_reflns_number_observed          1435
_reflns_number_total             2275
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            as1177.cif
_cod_data_source_block           lg6
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (33
times).

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 'calc w =
1/[\s^2^(Fo^2^)+(0.0490P)^2^] where P=(Fo^2^+2F~c~^2^)/3' 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^(Fo^2^)+(0.0490P)^2^]
where P=(Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3472.6(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003978