Towards extracting the charge density from normal-resolution data
Dittrich, B.; Hübschle, C. B.; Holstein, J. J.; Fabbiani, F. P. A.; Journal of Applied Crystallography 42 (2009) 1110–1121; doi:10.1107/S0021889809034621

data_2300263
_publ_section_title
;
 Towards extracting the charge density from normal-resolution data
;
_journal_coeditor_code           HE5445
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1110
_journal_page_last               1121
_journal_paper_doi               10.1107/S0021889809034621
_journal_volume                  42
_journal_year                    2009
_chemical_compound_source
;
C. W. Dittrich; crystallisation from water
;
_chemical_formula_moiety         'C17 H19 F N3 O3, 1.4(H2 O), Cl'
_chemical_formula_sum            'C17 H21.8 Cl F N3 O4.4'
_chemical_formula_weight         393.02
_chemical_name_systematic
;
1-cyclopropyl-6-fiuoro-4-oxo-7-(1-piperazinyl)-
 1,4-dihydroquinoline-3-carboxylic acid) 1.4hydrate hydrochloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     other
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2009-07-25
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.0(0)
_cell_angle_beta                 90.55(5)
_cell_angle_gamma                90.0(0)
_cell_formula_units_Z            4
_cell_length_a                   12.872(1)
_cell_length_b                   19.576(1)
_cell_length_c                   6.948(1)
_cell_measurement_temperature    100
_cell_volume                     1750.7(3)
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'MAR 345'
_diffrn_measurement_method       \f
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7660
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            68821
_diffrn_reflns_theta_full        28.7
_diffrn_reflns_theta_max         36.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.26
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996-2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             824.0
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.7692
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0503
_reflns_limit_h_max              20
_reflns_limit_h_min              -19
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                5732
_reflns_number_total             6338
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            he5445.cif
_cod_data_source_block           cipro_hcl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H21.80 Cl F N3 O4.40'
_cod_database_code               2300263