<i>cis</i>-Diaquabis(<i>trans</i>-cinnamato-<i>O</i>,<i>O</i>')zinc(II)
Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu; Acta Crystallographica Section C 56 (2000) e123–e123; doi:10.1107/S0108270100003358

data_2010855
_publ_section_title
;
 <i>cis</i>-Diaquabis(<i>trans</i>-cinnamato-<i>O</i>,<i>O</i>')zinc(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e123
_journal_page_last               e123
_journal_paper_doi               10.1107/S0108270100003358
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zn (C9 H7 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H18 O6 Zn1'
_chemical_formula_sum            'C18 H18 O6 Zn'
_chemical_formula_weight         395.72
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.728(4)
_cell_length_b                   5.105(3)
_cell_length_c                   14.547(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299.0(10)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     858.2(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1448
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  .872
_exptl_absorpt_correction_T_min  .802
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .1
_refine_diff_density_max         .46
_refine_diff_density_min         -.42
_refine_ls_abs_structure_details 'Flack (1983), no Friedel pairs'
_refine_ls_abs_structure_Flack   .13(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1383
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0404P)^2^+0.4323P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .088
_reflns_number_gt                1084
_reflns_number_total             1383
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0239.cif
_cod_data_source_block           I
_cod_original_cell_volume        858.2(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C18 H18 O6 Zn1'
_cod_database_code               2010855
_cod_database_fobs_code          2010855