Two polymorphic forms of a mixed zinc/copper biquinoline dihydrogenphosphate
Yanko Moreno; Patricio Hermosilla; María Teresa Garland; Octavio Peña; Ricardo Baggio; Acta Crystallographica Section C 63 (2007) m249–m252; doi:10.1107/S0108270107020033

data_2015976
_publ_section_title
;
 Two polymorphic forms of a mixed zinc/copper biquinoline
 dihydrogenphosphate
;
_journal_coeditor_code           FA3081
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m249
_journal_page_last               m252
_journal_paper_doi               10.1107/S0108270107020033
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn0.88 Cu0.12 (H2 P O4)2 (C18 H12 N2)]'
_chemical_formula_moiety         'C18 H16 Cu0.12 N2 O8 P2 Zn0.88'
_chemical_formula_sum            'C18 H16 Cu0.12 N2 O8 P2 Zn0.88'
_chemical_formula_weight         515.42
_chemical_name_systematic
;
(2,2'-biquinoline-\k^2^N,N')bis(dihydrogenphosphato-\kO)copper(II)/zinc(II)
(0.88/0.12)
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.787(2)
_cell_angle_beta                 91.722(2)
_cell_angle_gamma                106.632(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8089(12)
_cell_length_b                   10.5225(17)
_cell_length_c                   12.3618(19)
_cell_measurement_reflns_used    4467
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      3.67
_cell_volume                     972.0(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2000)'
_computing_publication_material
'SHELXTL-NT (Sheldrick, 2000) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7214
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             523.8
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4216
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.6420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                3529
_reflns_number_total             4216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3081.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' P -1 '
_cod_database_code               2015976
_cod_database_fobs_code          2015976