Polymeric [dihydrobis(pyrazol-1-yl)borato]potassium(I) and three dihydrobis(pyrazol-1-yl)borate–magnesium(I) compounds obtained by disproportionation of the Grignard reagent
Loroño-Gonzalez, D. J.; Acta Crystallographica Section C 64 (2008) m228–m232; doi:10.1107/S0108270108012481

data_2016623
_publ_section_title
;
 Polymeric [dihydrobis(pyrazol-1-yl)borato]potassium(I) and three
 dihydrobis(pyrazol-1-yl)borate--magnesium(I) compounds obtained by
 disproportionation of the Grignard reagent
;
_journal_coeditor_code           AV3139
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m228
_journal_page_last               m232
_journal_paper_doi               10.1107/S0108270108012481
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[K (C6 H8 B1 N4)]'
_chemical_formula_moiety         'C6 H8 B K N4'
_chemical_formula_sum            'C6 H8 B K N4'
_chemical_formula_weight         186.07
_chemical_melting_point          444
_chemical_name_common            'Potassium dihydrobis(pyrazol-1-yl)borate'
_chemical_name_systematic
Poly[[\m~4~-dihydrobis(pyrazol-1-yl)borato-\k^2^<i>N</i>,<i>N</i>']potassium(I)]
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.167(3)
_cell_length_b                   5.843(4)
_cell_length_c                   8.754(3)
_cell_measurement_reflns_used    409
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     878.1(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'SHELXTL (Version 5.03; Sheldrick, 2008) and WinGX2003 (Farrugia, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker SMART APEX CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2664
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details 'Flack (1983), 373 Friedel pairs'
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         926
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0354P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                893
_reflns_number_total             926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3139.cif
_cod_data_source_block           I
_cod_database_code               2016623
_cod_database_fobs_code          2016623