Experimental and database-transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye
Bibila Mayaya Bisseyou, Yvon; Bouhmaida, Nouhza; Guillot, Benoit; Lecomte, Claude; Lugan, Noel; Ghermani, Noureddine; Jelsch, Christian; Acta Crystallographica Section B 68 (2012) 646–660; doi:10.1107/S0108768112042826

data_2105298
_publ_contact_author             'Christian Jelsch'
_publ_section_title
;
 Experimental and database-transferred electron-density analysis and
 evaluation of electrostatic forces in coumarin-102 dye
;
_journal_coeditor_code           GW5019
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              646
_journal_page_last               660
_journal_paper_doi               10.1107/S0108768112042826
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C16 H17 N O2'
_chemical_formula_sum            'C16 H17 N O2'
_chemical_formula_weight         255.300
_chemical_name_common            coumarin-102
_chemical_name_systematic
;
8-methyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo(de)anthracen-10-one
;
_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           MoPro12
_cell_angle_alpha                90.00
_cell_angle_beta                 95.249(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5755(3)
_cell_length_b                   10.1627(3)
_cell_length_c                   14.2676(2)
_cell_measurement_reflns_used    77717
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      51.16
_cell_measurement_theta_min      2.67
_cell_volume                     1238.21(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009)
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009)
;
_computing_molecular_graphics
;
ORTEP (Farrugia, 1997)
PLATON (Spek, 2003)
MoPro (Jelsch et al., 2005) 
;
_computing_publication_material  'MoPro (Jelsch et al., 2005)'
_computing_structure_refinement
;
SHELX97 (Sheldrick, 2008)
MoPro (Jelsch et al., 2005)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Oxford diffraction Xcalibur 4-circles'
_diffrn_measurement_method       '\w scans'
_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  0.016
_diffrn_reflns_av_sigmaI/netI    0.02912
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            77717
_diffrn_reflns_theta_full        44.48
_diffrn_reflns_theta_max         51.16
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraction, (Clark & Reid, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.92
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.23
_refine_diff_density_rms         0.05
_refine_ls_extinction_coef       0.43316
_refine_ls_extinction_method     'Isotropic Gaussian'
_refine_ls_goodness_of_fit_ref   1.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         12801
_refine_ls_number_restraints     343
_refine_ls_restrained_S_all      0.353
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0160
_refine_ls_wR_factor_ref         0.0174
_reflns_number_gt                9801
_reflns_number_total             12801
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            gw5019.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2105298