<i>trans</i>-Bis(isoquinoline-3-carboxylato-κ^2^<i>N</i>,<i>O</i>)bis(methanol-κ<i>O</i>)zinc(II)
Okabe, Nobuo; Muranishi, Yasunori; Mamiko, Odoko; Acta Crystallographica Section E 61 (2005) m1946–m1947; doi:10.1107/S1600536805027698

data_2206974
_publ_section_title
<i>trans</i>-Bis(isoquinoline-3-carboxylato-\k^2^<i>N</i>,<i>O</i>)bis(methanol-\k<i>O</i>)zinc(II)
_journal_coeditor_code           HG6240
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1946
_journal_page_last               m1947
_journal_paper_doi               10.1107/S1600536805027698
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C10 H6 N O2)2 (C H4 O)2]'
_chemical_formula_moiety         'C22 H20 N2 O6 Zn'
_chemical_formula_sum            'C22 H20 N2 O6 Zn'
_chemical_formula_weight         473.79
_chemical_name_systematic
;
trans-Bis(isoquinoline-3-carboxylato-\k^2^N,O)bis(methanol-\kO)zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.567(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6720(10)
_cell_length_b                   6.301(2)
_cell_length_c                   15.0910(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.2
_cell_volume                     997.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2627
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488.0
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2288
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0297P)^2^+0.6344P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                1515
_reflns_number_total             2288
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6240.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206974
_cod_database_fobs_code          2206974