Structure of 3,7-bis(dimethylamino)-10-(<i>N</i>-methylcarbamoyl)phenothiazine(MCDP)–ethanol (1/1)
Fujii, I.; Hirayama, N.; Miike, A.; Acta Crystallographica Section C 49 (1993) 1540–1541; doi:10.1107/S0108270193001866

data_2001474
_publ_section_title
;Structure of
 3,7-bis(dimethylamino)-10-(<i>N</i>-methylcarbamoyl)phenothiazine(MCDP)--ethanol
 (1/1)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1540
_journal_page_last               1541
_journal_paper_doi               10.1107/S0108270193001866
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C18 H22 N4 O1 S1,C2 H6 O1'
_chemical_formula_sum            'C20 H28 N4 O2 S'
_chemical_formula_weight         389.53
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 106.106(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6406(8)
_cell_length_b                   17.1510(10)
_cell_length_c                   14.5420(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     2070.5(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 Turbo'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3934
_diffrn_reflns_theta_max         75.1
_diffrn_standards_decay_%        -8.5
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   \y-scan
_exptl_crystal_colour            'Ice blue'
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_description       Rod
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.47(7)
_refine_diff_density_min         -0.42(7)
_refine_ls_extinction_coef       2.73E-6
_refine_ls_extinction_method     |F~c~|/(1+gI~c~)
_refine_ls_goodness_of_fit_obs   2.87
_refine_ls_hydrogen_treatment
' Refinement of all H atoms except those in ethanol'
_refine_ls_number_parameters     333
_refine_ls_number_reflns         2776
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.082
_reflns_number_observed          2910
_reflns_number_total             3638
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            oh1005.cif
_cod_data_source_block           oh1005_structure_1_of_1
_cod_depositor_comments
;

  Adding _atom_site_type_symbol tag to prevent confusion between Ho and H
  atoms.

  Andrius Merkys
  2013-10-21

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/\s'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C20 H28 N4 O2 S1'
_cod_database_code               2001474