#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003775.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_2003775 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1554 _journal_page_last 1556 _publ_section_title ; Benzoato[hydrotris(3-phenylpyrazol-1-yl-N^2^)borato]zinc(II) ; _chemical_formula_moiety 'C34 H27 B1 N6 O2 Zn1' _chemical_formula_sum 'C34 H27 B1 N6 O2 Zn1' _chemical_formula_weight 627.82 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 12.884(5) _cell_length_b 13.675(6) _cell_length_c 9.844(6) _cell_angle_alpha 104.77(4) _cell_angle_beta 111.99(3) _cell_angle_gamma 73.95(4) _cell_volume 1523(1) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.37 _exptl_crystal_density_meas ? _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.54184 _cell_measurement_reflns_used 13 _cell_measurement_theta_min 22.7 _cell_measurement_theta_max 22.9 _exptl_absorpt_coefficient_mu 1.451 _cell_measurement_temperature 293 _exptl_crystal_description 'prismatic' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.07 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colourless' _chemical_compound_source ? _diffrn_measurement_device 'Rigaku AFC-7R' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'empirical (DIFABS; Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.81 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 4111 _reflns_number_total 3836 _reflns_number_observed 2338 _reflns_observed_criterion I>5\s(I) _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_theta_max 55 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% -0.44 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.051 _refine_ls_wR_factor_obs 0.083 _refine_ls_goodness_of_fit_obs 2.38 _refine_ls_number_reflns 2338 _refine_ls_number_parameters 398 _refine_ls_hydrogen_treatment 'noref' _refine_ls_weighting_scheme 'w = 1/[\s^2^(F) + 0.001225F^2^]' _refine_ls_shift/esd_max 0.01 _refine_diff_density_max 0.35 _refine_diff_density_min -0.44 _refine_ls_extinction_method 'Zachariasen Type 2 Gaussian Isotropic (1967)' _refine_ls_extinction_coef 8.04E6 _atom_type_scat_source 'IntTabIV' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Zn(1) 0.16370(7) 0.75741(7) 0.20112(10) 4.32(2) O(1) 0.3148(4) 0.7590(4) 0.3452(6) 5.5(1) O(2) 0.2009(4) 0.7861(4) 0.4785(6) 6.3(1) N(1) 0.0552(4) 0.6589(4) 0.1485(6) 4.6(1) N(2) -0.0422(5) 0.6859(4) 0.0370(6) 4.6(1) N(3) 0.1619(4) 0.7247(4) -0.0184(6) 4.2(1) N(4) 0.0523(5) 0.7320(4) -0.1148(6) 4.4(1) N(5) 0.0416(5) 0.8883(4) 0.1656(6) 4.8(1) N(6) -0.0493(4) 0.8713(4) 0.0404(7) 4.9(1) C(1) -0.1187(6) 0.6325(6) 0.0251(8) 4.9(2) C(2) -0.0709(6) 0.5690(6) 0.1284(9) 5.2(2) C(3) 0.0400(6) 0.5867(5) 0.2055(8) 4.5(2) C(4) 0.1324(6) .5343(5) 0.3181(9) 5.1(2) C(5) 0.1082(5) 0.4858(6) 0.407(1) 6.6(2) C(6) 0.194(1) 0.4308(7) 0.507(1) 8.0(3) C(7) 0.303(1) 0.4238(7) 0.523(1) 7.8(3) C(8) 0.3303(8) 0.4703(7) 0.437(1) 8.0(3) C(9) 0.2453(7) 0.5253(6) 0.333(1) 6.4(2) C(10) 0.0530(6) 0.7092(5) -0.2524(8) 5.1(2) C(11) 0.1633(7) 0.6856(5) -0.2493(8) 5.2(2) C(12) 0.2299(6) 0.6962(5) -0.1016(8) 4.6(2) C(13) 0.3549(6) 0.6800(5) -0.0420(9) 5.2(2) C(14) 0.4225(8) 0.6124(7) -0.118(1) 7.3(3) C(15) 0.541(1) 0.6000(9) -0.059(2) 9.5(4) C(16) 0.5914(9) 0.654(1) 0.074(1) 9.4(4) C(17) 0.5262(8) 0.7230(10) 0.154(1) 8.1(3) C(18) 0.4092(6) 0.7359(7) 0.0943(9) 6.0(2) C(19) -0.1307(6) 0.9573(6) 0.0283(10) 5.9(2) C(20) -0.0924(6) 1.0329(5) 0.148(1) 6.3(2) C(21) 0.0157(6) 0.9871(5) 0.2306(8) 5.0(2) C(22) 0.0932(6) 1.0343(5) 0.3688(8) 4.7(2) C(23) 0.0481(7) 1.0994(6) 0.4767(9) 6.0(2) C(24) 0.118(1) 1.1455(7) 0.607(1) 7.3(3) C(25) 0.232(1) 1.1272(8) 0.632(1) 8.3(3) C(26) 0.2783(6) 1.0633(7) 0.527(1) 7.7(3) C(27) 0.2088(7) 1.0179(6) 0.3956(9) 5.8(2) C(28) 0.2967(6) 0.7835(5) 0.4716(9) 5.0(2) C(29) 0.3927(6) 0.8094(5) 0.6032(8) 4.9(2) C(30) 0.4986(7) 0.8016(7) 0.5928(10) 7.0(2) C(31) 0.5875(8) 0.828(1) 0.719(1) 9.7(3) C(32) 0.5727(10) 0.8635(9) 0.853(1) 8.7(3) C(33) 0.468(1) 0.8726(8) 0.863(1) 8.3(3) C(34) 0.3784(7) 0.8463(7) 0.7405(10) 6.6(2) B(1) -0.0521(6) 0.7643(7) -0.0580(10) 5.0(2) H1B -0.13204 0.76467 -0.14186 4.8 H1 -0.19571 0.63744 -0.04328 4.9 H2 -0.10649 0.52124 0.14693 5.2 H5 0.02785 0.48855 0.39376 6.5 H6 0.17678 0.40106 0.57080 7.9 H7 0.36314 0.38647 0.59670 7.8 H8 0.41040 0.46375 0.44556 7.9 H9 0.26244 0.55755 0.27015 6.3 H10 -0.01167 0.71029 -0.34364 5.1 H11 0.18917 0.66599 -0.33594 5.2 H14 0.39138 0.57168 -0.21173 7.3 H15 0.59233 0.55264 -0.10663 9.4 H16 0.67422 0.65461 0.11797 9.3 H17 0.56221 0.76379 0.24487 8.0 H18 0.36233 0.78422 0.15153 5.9 H19 -0.20537 0.96573 -0.04732 5.9 H20 -0.13212 1.10104 0.17072 6.1 H23 -0.03355 1.11311 0.45718 5.9 H24 0.08696 1.19232 0.68113 7.3 H25 0.27773 1.15941 0.72540 8.2 H26 0.36228 1.05178 0.55044 7.6 H27 0.24243 0.97263 0.32355 5.8 H30 0.51006 0.77789 0.49702 6.9 H31 0.66248 0.82418 0.71163 9.6 H32 0.63425 0.87822 0.93986 8.5 H33 0.45843 0.90134 0.96118 8.2 H34 0.30271 0.85426 0.75209 6.5