Differences in electron densities of phenoxazine and phenothiazine derivatives—charge density studies
Malińska, Maura; Nowacki, Jacek; Kapturkiewicz, Andrzej; Woźniak, Krzysztof; RSC Advances 2 (2012) 4318–; doi:10.1039/c2ra01148d

data_7238583
_publ_section_title
;
 Differences in electron densities of phenoxazine and phenothiazine
 derivatives---charge density studies
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              4318
_journal_paper_doi               10.1039/c2ra01148d
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C20 H15 N1 O1 S1'
_chemical_formula_sum            'C20 H15 N O S'
_chemical_formula_weight         317.39
_chemical_melting_point          ?
_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_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.7340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.85080(10)
_cell_length_b                   7.66500(10)
_cell_length_c                   22.6191(3)
_cell_measurement_reflns_used    1003
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.09
_cell_volume                     1533.81(3)
_computing_cell_refinement       'Bruker APEX2 software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction
;
SAINT intergration software, Bruker AXS
SORTAV, R. H. Blessing, Acta Cryst., 1995, A51, 33-38
;
_computing_structure_refinement
;
SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112-122
XD2006, A. Volkov et al., 2006
;
_computing_structure_solution
;
SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112-122
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEXII CCD camera'
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       'X-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.758907E-1
_diffrn_orient_matrix_UB_12      -0.486835E-1
_diffrn_orient_matrix_UB_13      -0.274095E-1
_diffrn_orient_matrix_UB_21      -0.826186E-1
_diffrn_orient_matrix_UB_22      -0.621368E-1
_diffrn_orient_matrix_UB_23      -0.225889E-1
_diffrn_orient_matrix_UB_31      -0.138538E-1
_diffrn_orient_matrix_UB_32      0.103872
_diffrn_orient_matrix_UB_33      -0.263593E-1
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            86058
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R. H. Blessing, Cryst. Rev., 1987, 1, 3-58
R. H. Blessing, J. Appl. Cryst., 1989, 22, 396-397
;
_diffrn_reflns_theta_max         45.32
_diffrn_reflns_theta_min         1.8
_diffrn_source                   'rotating-anode X-ray source'
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  1.007
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R. H. Blessing, Acta Cryst., 1995, A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         10003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.017
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.03
_reflns_number_gt                10010
_reflns_number_total             12880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra01148d.txt
_cod_data_source_block           PAS
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C20 H15 N1 O1 S1'
_cod_database_code               7238583