A novel binuclear copper complex incorporating a nalidixic acid derivative displaying a one-dimensional coordination polymeric structure
Bergamini, F. R. G.; Ribeiro, M. A.; Miranda, P. C. M. L.; Formiga, A. L. B.; Corbi, P. P.; Acta Crystallographica Section C 72 (2016) 544–548; doi:10.1107/S2053229616008913

data_2020525
_publ_section_title
;
 A novel binuclear copper complex incorporating a nalidixic acid
 derivative displaying a one-dimensional coordination polymeric structure
;
_journal_coeditor_code           FA3386
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              544
_journal_page_last               548
_journal_paper_doi               10.1107/S2053229616008913
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cu3 (C16 H15 N6 O2)2 Cl2 (C1 H4 O1)2] Cl2, 4C1 H4 O1'
_chemical_formula_moiety         'C16 H15 Cl Cu1.5 N6 O2, Cl, 2(C H4 O)'
_chemical_formula_sum            'C18 H23 Cl2 Cu1.5 N6 O4'
_chemical_formula_weight         1107.26
_chemical_name_systematic
;<i>catena</i>-Poly[[copper(II)-di-\m-chlorido-copper(II)-{\m-1-ethyl-<i>N</i>'-[(1<i>H</i>-imidazol-3-yl)methylidene]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carbohydrazidato}-[dimethanolcopper(II)]-{\m-1-ethyl-<i>N</i>'-[(1<i>H</i>-imidazol-3-yl)methylidene]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carbohydrazidato}] dichloride
methanol tetrasolvate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.692(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5958(11)
_cell_length_b                   16.6608(10)
_cell_length_c                   14.2394(9)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.83
_cell_volume                     4402.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         1.643
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       block
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+7.5985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                4751
_reflns_number_total             5471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fa3386sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020525.cif.'
_cod_original_formula_sum        'C18 H23 Cl2 Cu1.50 N6 O4'
_cod_database_code               2020525
_cod_database_fobs_code          2020525
_shelxl_version_number           2014/6