Dipotassium maleate with boric acid
Mustafa Tombul; Kutalmis Guven; Orhan Büyükgüngör; Huseyin Aktas; Tahsin Nuri Durlu; Acta Crystallographica Section C 63 (2007) m430–m432; doi:10.1107/S0108270107036165

data_2016144
_publ_section_title
;
 Dipotassium maleate with boric acid
;
_journal_coeditor_code           GA3059
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m430
_journal_page_last               m432
_journal_paper_doi               10.1107/S0108270107036165
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[K2 (C4 H2 O4) (H3 B O3)]'
_chemical_formula_moiety         'C4 H5 B K2 O7'
_chemical_formula_sum            'C4 H5 B K2 O7'
_chemical_formula_weight         254.09
_chemical_name_systematic
;
poly[\m~3~-(boric acid)-\m~4~-maleato-dipotassium]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4968(5)
_cell_length_b                   10.2591(11)
_cell_length_c                   13.3852(10)
_cell_measurement_reflns_used    5260
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.50
_cell_volume                     892.14(14)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics
'Mercury (Version 1.4.1; Macrae <i>et al.</i>,  2006)'
_computing_publication_material
'enCIFer (Version 1.2; Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '\w scan rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6497
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.517
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.361
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0411P)^2^+0.1611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                6521
_reflns_number_total             5260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3059.cif
_cod_data_source_block           I
_cod_database_code               2016144
_cod_database_fobs_code          2016144