#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003577.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003577
_publ_section_title
;
Bis[hydrotris(1-pyrazolyl)borato]zinc(II)
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1092
_journal_page_last               1094
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        CH~3~CH/H~2~O
_chemical_formula_sum            'C18 H20 B2 N12 Zn'
_chemical_formula_weight         491.45
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.23(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.342(1)
_cell_length_b                   17.709(2)
_cell_length_c                   9.723(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     2278.9(5)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7347
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      1.43
_exptl_crystal_density_method    'flotation in aqueous ZnCl~2~'
_exptl_crystal_description       'Hexagonal prism'
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_size_rad          ?
_refine_diff_density_max         1.28
_refine_diff_density_min         -0.56
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.79
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4887
_refine_ls_R_factor_obs          0.0467
_refine_ls_shift/esd_max         0.44
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w =  1/[\s^2^(|F~o~|) + (0.015|F~o~|)^2^]'
_refine_ls_wR_factor_obs         0.0476
_reflns_number_observed          4887
_reflns_number_total             5287
_reflns_observed_criterion       |F|>3\s|F|
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C18 H20 B2 N12 Zn1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2003577
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Zn .16124(2) .14910(1) .35436(3) 3.2(1)
N11 .1997(2) .2590(1) .4386(2) 3.8(1)
N12 .1347(2) .3174(1) .4031(2) 3.5(1)
N21 .0101(2) .1738(1) .3956(2) 3.9(1)
N22 -.0273(1) .2443(1) .3639(2) 3.4(1)
N31 .1205(1) .2081(1) .1607(2) 3.6(1)
N32 .0663(1) .2735(1) .1632(2) 3.3(1)
N41 .2105(2) .0930(1) .5475(2) 3.8(1)
N42 .2654(1) .0283(1) .5428(2) 3.4(1)
N51 .3112(1) .1247(1) .3005(2) 3.5(1)
N52 .3505(1) .0547(1) .3315(2) 3.5(1)
N61 .1222(1) .0382(1) .2774(2) 3.8(1)
N62 .1900(2) -.0191(1) .3095(2) 3.5(1)
C13 .1672(2) .3789(1) .4771(3) 4.1(1)
C14 .2537(2) .3611(2) .5619(3) 4.6(1)
C15 .2707(2) .2859(2) .5340(3) 4.2(1)
C23 -.1229(2) .2483(1) .3922(3) 3.7(1)
C24 -.1494(2) .1801(2) .4432(3) 4.4(1)
C25 -.0642(2) .1361(1) .4435(3) 4.3(1)
C33 .0440(2) .2995(1) .0333(3) 3.8(1)
C34 .0844(2) .2515(2) -.0550(3) 4.4(1)
C35 .1315(2) .1956(2) .0292(3) 3.9(1)
C43 .2872(2) .0011(1) .6718(3) 4.2(1)
C44 .2463(3) .0473(2) .7621(3) 5.2(1)
C45 .1993(2) .1039(2) .6790(3) 4.5(1)
C53 .4362(2) .0465(2) .2745(3) 4.4(1)
C54 .4543(2) .1117(2) .2069(3) 4.9(1)
C55 .3744(2) .1582(2) .2255(3) 4.0(1)
C63 .1547(2) -.0823(1) .2439(3) 4.4(1)
C64 .0644(2) -.0672(2) .1695(3) 5.6(1)
C65 .0467(2) .0081(2) .1927(3) 4.8(1)
B1 .0380(2) .3041(2) .3012(3) 3.5(1)
B2 .2897(2) -.0040(2) .4033(3) 3.6(1)
HB1 -.0086(16) .3569(12) .2819(22) 3.3(5)
HB2 .3339(15) -.0573(12) .4245(22) 3.3(5)
H13 .1280(17) .4253(13) .4578(23) 4.1(5)
H14 .2981(21) .3922(17) .6238(28) 5.8(7)
H15 .3252(18) .2554(14) .5720(25) 4.6(6)
H23 -.1582(17) .2950(13) .3758(24) 4.1(5)
H24 -.2124(21) .1646(16) .4755(28) 6.0(7)
H25 -.0516(20) .0882(15) .4787(28) 5.9(7)
H33 .0066(18) .3456(14) .0220(26) 4.5(6)
H34 .0818(17) .2574(14) -.1487(25) 4.6(6)
H35 .1711(18) .1512(14) .0096(26) 4.7(6)
H43 .3230(18) -.0427(14) .6832(25) 4.5(6)
H44 .2522(21) .0437(16) .8623(28) 6.3(7)
H45 .1585(16) .1451(13) .6971(23) 3.5(5)
H53 .4725(17) -.0004(14) .2833(24) 4.1(5)
H54 .5063(20) .1211(17) .1608(28) 6.0(7)
H55 .3598(19) .2044(15) .1904(26) 5.2(6)
H63 .1938(20) -.1237(16) .2586(27) 5.5(6)
H64 .0260(21) -.1004(17) .1120(29) 6.6(7)
H65 -.0067(18) .0395(14) .1624(24) 4.4(6)