Charge Densities of Two Polymorphs of Hydrated 1,8-Bis(dimethylamino)naphthalene Hydrochloride—Similarities and Differences
Hoser, Anna A.; Dobrzycki, Łukasz; Gutmann, Matthias J.; Woźniak, Krzysztof; Crystal Growth & Design 10 (2010) 5092–; doi:10.1021/cg1007445

data_4501949
_publ_section_title
;
 Charge Densities of Two Polymorphs of Hydrated
 1,8-Bis(dimethylamino)naphthalene Hydrochloride---Similarities and
 Differences
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5092
_journal_paper_doi               10.1021/cg1007445
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C14 H24 Cl2 N2 O2'
_chemical_formula_weight         323.26
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.583(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0638(3)
_cell_length_b                   9.7890(3)
_cell_length_c                   17.8746(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1725.05(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.182
_diffrn_measured_fraction_theta_max 0.182
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3189
_diffrn_reflns_theta_full        49.31
_diffrn_reflns_theta_max         49.31
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.8253
_exptl_absorpt_correction_T_min  0.4350
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             211
_exptl_crystal_size_max          5.00
_exptl_crystal_size_mid          3.00
_exptl_crystal_size_min          1.00
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.388
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+146.7493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2414
_refine_ls_wR_factor_ref         0.2417
_reflns_number_gt                3173
_reflns_number_total             3189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1007445_si_003.cif
_cod_data_source_block           dmcl100
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4501949