3,5-Dimethyl and 3,5-Di-tert-butylpyrazolato Complexes with Alkali Metals: Monomeric, Dimeric, Cluster, and 1D Chain Structures
Cortés-Llamas, Sara-Ángelica; Hernández-Lamoneda, Ramón; Velázquez-Carmona, Miguel-Ángel; Muñoz-Hernández, Miguel-Angel; Toscano, Rubén A.; Inorganic Chemistry 45 (2006) 286–294; doi:10.1021/ic051294y

data_4331637
_publ_section_title
;
 3,5-Dimethyl and 3,5-Di-tert-butylpyrazolato Complexes with Alkali
 Metals:&#x00A0; Monomeric, Dimeric, Cluster, and 1D Chain Structures
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              286
_journal_page_last               294
_journal_paper_doi               10.1021/ic051294y
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C11 H19 K N2'
_chemical_formula_weight         218.38
_chemical_name_systematic
; 
poly-[(3,5-di-tert-butylpyrazolato)potassium]
;
_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                105.689(7)
_cell_angle_beta                 104.812(6)
_cell_angle_gamma                100.077(5)
_cell_formula_units_Z            4
_cell_length_a                   10.540(3)
_cell_length_b                   11.043(3)
_cell_length_c                   12.169(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1272.2(6)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.10 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.579
_diffrn_measured_fraction_theta_max 0.579
_diffrn_measurement_device_type  'Bruker Smart Apex CCD 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  0.0956
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2988
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0711P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                2193
_reflns_number_total             2740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051294ysup6.cif
_cod_data_source_block           Compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1272.1(6)
_cod_database_code               4331637