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_2300262
_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
;
Prof. A. Florence; crystallisation from water
;
_chemical_formula_moiety         'C17 H18 F N3 O3, 6(H2 O)'
_chemical_formula_sum            'C17 H30 F N3 O9'
_chemical_formula_weight         439.44
_chemical_name_systematic
;
1-cyclopropyl-6-fiuoro-4-oxo-7-(1-piperazinyl)-
 1,4-dihydroquinoline-3-carboxylic acid) hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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      2.3
_audit_creation_date             01-Apr-04
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                94.182(1)
_cell_angle_beta                 100.118(1)
_cell_angle_gamma                91.432(1)
_cell_formula_units_Z            2.0
_cell_length_a                   9.5070(1)
_cell_length_b                   9.9649(1)
_cell_length_c                   11.0233(1)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    100
_cell_measurement_theta_max      55.5045
_cell_measurement_theta_min      2.613
_cell_volume                     1024.568(18)
_computing_cell_refinement       'SAINT (Bruker, 1995-2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 1995-2008)'
_computing_molecular_graphics
;
ORTEP (Burnett & Johnson, 1996)
XDGRAPH, Koritsanszky et al, (2003)
;
_computing_publication_material
;
XDCIF and Encifer
;
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'known coordinates'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.0850156
_diffrn_orient_matrix_UB_12      -0.0264113
_diffrn_orient_matrix_UB_13      -0.0654563
_diffrn_orient_matrix_UB_21      0.0635018
_diffrn_orient_matrix_UB_22      -0.0464574
_diffrn_orient_matrix_UB_23      -0.0517065
_diffrn_orient_matrix_UB_31      -0.0131171
_diffrn_orient_matrix_UB_32      -0.0853637
_diffrn_orient_matrix_UB_33      0.0398452
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo microsource'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            140939
_diffrn_reflns_theta_full        55.5
_diffrn_reflns_theta_max         55.63
_diffrn_reflns_theta_min         2.613
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9986
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996-2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.4309
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         21377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.0
_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         0.0229
_reflns_limit_h_max              21
_reflns_limit_h_min              -22
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                26308
_reflns_number_total             26308
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            he5445.cif
_cod_data_source_block           CIPRO
_cod_original_cell_volume        1024.57(2)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C17 H30 F1 N3 O9'
_cod_database_code               2300262
_cod_database_fobs_code          2300262