[CuCl(C~12~H~9~N~2~O~5~)(C~12~H~10~N~2~O~5~)(H~2~O)]
Ruíz, Monica; Ortiz, Rosa; Perelló, Lourdes; Alfonso Castiñeiras; Acta Crystallographica Section C 55 (1999) 878–880; doi:10.1107/S0108270199001122

data_2008570
_publ_section_title
;
 [CuCl(C~12~H~9~N~2~O~5~)(C~12~H~10~N~2~O~5~)(H~2~O)]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              878
_journal_page_last               880
_journal_paper_doi               10.1107/S0108270199001122
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Cu (C12 H9 N2 O5) (C12 H10 N2 O5) (H2 O) Cl]'
_chemical_formula_sum            'C24 H21 Cl Cu N4 O11'
_chemical_formula_weight         640.44
_chemical_name_systematic
;aquachloro(1-ethyl-1,4-dihydro-4-oxo-1,3-dioxolo[4,5-g]cinnoline-3-carboxylato-
O^3^,O^4^)(1-ethyl-1,4-dihydro-4-oxo-1,3-dioxolo[4,5-g]cinnoline-3-carboxylic
acid-O^3^,O^4^)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.780(5)
_cell_angle_beta                 92.483(9)
_cell_angle_gamma                104.804(14)
_cell_formula_units_Z            2
_cell_length_a                   8.8712(18)
_cell_length_b                   10.2642(12)
_cell_length_c                   14.4412(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.391
_cell_measurement_theta_min      18.975
_cell_volume                     1251.7(3)
_computing_cell_refinement       CAD-4-EXPRESS
_computing_data_collection       'CAD-4-EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5436
_diffrn_reflns_theta_full        74.22
_diffrn_reflns_theta_max         74.22
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.863
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.571
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.4087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                4011
_reflns_number_total             5089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1017.cif
_cod_data_source_block           97lp01
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2008570
_cod_database_fobs_code          2008570