Preparation and crystal structure of hydrated crystalline complex of ciprofloxacin and copper tetrachloride
A.D. Vasilev; N.N. Golovnev; M.S. Molokeev; T.D. Churilov; Journal of Structural Chemistry 46 (2005) 363–370; doi:10.1007/s10947-006-0055-8

data_1529412
_publ_section_title
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 Preparation and crystal structure of hydrated crystalline complex of
 ciprofloxacin and copper tetrachloride
;
_journal_issue                   2
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              363
_journal_page_last               370
_journal_paper_doi               10.1007/s10947-006-0055-8
_journal_volume                  46
_journal_year                    2005
_chemical_formula_sum            'C17 H18 Cl4 Cu F N3 O4'
_chemical_formula_weight         552.68
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.392(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4910(10)
_cell_length_b                   11.0459(7)
_cell_length_c                   16.2990(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2261.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2388
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    6.050
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2280
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+2.1249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                1902
_reflns_number_total             2280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cfH3CuCl4H2O.cif
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1529412
_cod_database_fobs_code          1529412