(Quinoline-2-carboxylato-κ<i>O</i>)(quinoline-2-carboxylic acid-κ<i>O</i>)bis(quinoline-2-carboxylic acid-κ^2^<i>N</i>,<i>O</i>)potassium
Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m948–; doi:10.1107/S1600536810027510

data_2226969
_publ_section_title
;
 (Quinoline-2-carboxylato-\k<i>O</i>)(quinoline-2-carboxylic
 acid-\k<i>O</i>)bis(quinoline-2-carboxylic
 acid-\k^2^<i>N</i>,<i>O</i>)potassium
;
_journal_coeditor_code           JH2182
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m948
_journal_paper_doi               10.1107/S1600536810027510
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[K (C10 H6 N O2) (C10 H7 N O2)3]'
_chemical_formula_moiety         'C40 H27 K N4 O8'
_chemical_formula_sum            'C40 H27 K N4 O8'
_chemical_formula_weight         730.76
_chemical_name_systematic
;
(Quinoline-2-carboxylato-\k<i>O</i>)(quinoline-2-carboxylic
acid-\k<i>O</i>)bis(quinoline-2-carboxylic
acid-\k^2^<i>N</i>,<i>O</i>)potassium
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.8679(10)
_cell_length_b                   18.3617(10)
_cell_length_c                   20.5162(11)
_cell_measurement_reflns_used    8761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.2
_cell_volume                     6731.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w 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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40797
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.537
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+5.6795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                3025
_reflns_number_total             3888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2182.cif
_cod_data_source_block           I
_cod_database_code               2226969
_cod_database_fobs_code          2226969