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_2015977
_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          '[Zn0.90 Cu0.10 (H2 P O4)2 (C18 H12 N2)]'
_chemical_formula_moiety         'C18 H16 Cu0.10 N2 O8 P2 Zn0.90'
_chemical_formula_sum            'C18 H16 Cu0.1 N2 O8 P2 Zn0.9'
_chemical_formula_weight         515.46
_chemical_name_systematic
;
(2,2'-biquinoline-\k^2^N,N')bis(dihydrogenphosphato-\kO)copper(II)/zinc(II)
(0.90/0.10)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.791(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3801(12)
_cell_length_b                   20.528(3)
_cell_length_c                   10.2991(13)
_cell_measurement_reflns_used    6270
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      3.12
_cell_volume                     1959.8(5)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16359
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.84
_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    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1047.6
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4435
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                3060
_reflns_number_total             4435
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3081.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H16 Cu0.10 N2 O8 P2 Zn0.90'
_cod_database_code               2015977
_cod_database_fobs_code          2015977