5(2'Carboxy)phenylazo barbiturate diaqua copper(II) trihydrate: Characterization and crystal structure
Carmen Enrique; Miguel Quirós; Juan M. Salas; Antonio García; José Daniel Martín; Journal of Crystallographic and Spectroscopic Research 23 (1993) 407–410; doi:10.1007/BF01159143

data_1501469
_publ_contact_author_address
;
     Departamento de Qu\'imica Inorg\'anica
     Facultad de Ciencias
     Universidad de Granada
     18071 Granada
     SPAIN
;
_publ_contact_author_email       mquiros@ugr.es
_publ_contact_author_fax         34-58-248526
_publ_contact_author_name        'Miguel Quir\'os'
_publ_contact_author_phone       34-58-240441
_publ_section_title
;
 5(2'Carboxy)phenylazo barbiturate diaqua copper(II) trihydrate:
 Characterization and crystal structure
;
_journal_name_full
'Journal of Crystallographic and Spectroscopic Research'
_journal_page_first              407
_journal_page_last               410
_journal_paper_doi               10.1007/BF01159143
_journal_volume                  23
_journal_year                    1993
_chemical_formula_sum            'C11 H16 Cu N4 O10'
_chemical_formula_weight         427.82
_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                 106.54(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.432(3)
_cell_length_b                   6.927(2)
_cell_length_c                   21.289(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1616.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4444
_diffrn_reflns_theta_full        45.13
_diffrn_reflns_theta_max         45.13
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    2.525
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         1318
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                1297
_reflns_number_total             1318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cubn2c.cif
_cod_data_source_block           cubn2c
_cod_database_code               1501469
_cod_database_fobs_code          1501469