Study of pH-Dependent Zinc(II)-Carboxamide Interactions by Zinc(II)-Carboxamide-Appended Cyclen Complexes (Cyclen = 1,4,7,10-Tetraazacyclododecane)
Eiichi Kimura; Teruhiro Gotoh; Shin Aoki; Motoo Shiro; Inorganic Chemistry 41 (2002) 3239–3248; doi:10.1021/ic020087k

data_4318102
_publ_section_title
;
 Study of pH-Dependent Zinc(II)-Carboxamide Interactions by
 Zinc(II)-Carboxamide-Appended Cyclen Complexes (Cyclen =
 1,4,7,10-Tetraazacyclododecane)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3239
_journal_page_last               3248
_journal_paper_doi               10.1021/ic020087k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'Zn C16 H25 N6 O3 1+, Cl O4 1-, H2 O'
_chemical_formula_sum            'C16 H27 Cl N6 O8 Zn'
_chemical_formula_weight         532.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.38(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.838(1)
_cell_length_b                   17.210(2)
_cell_length_c                   12.113(2)
_cell_measurement_temperature    203.2
_cell_volume                     2156.2(5)
_computing_cell_refinement
;
Rigaku RAXIS RAPID AUTO Data Processing Software (Rigaku, 1998)
;
_computing_data_collection
;
Rigaku RAXIS RAPID AUTO Data Processing Software (Rigaku, 1998)
;
_computing_data_reduction        'teXsan (MSC & Rigaku, 1998)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1998)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1998)'
_computing_structure_solution    'SIR97 (Altomare, 1998)'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_radiation_type           'Mo K?a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5119
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.79
_refine_ls_extinction_coef       0.0037(6)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3338
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[?s^2^(Fo) + 0.00026|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                3338
_reflns_number_total             4942
_reflns_threshold_expression     F^2^>2.0?s(F^2^)
_cod_data_source_file            ic020087k.cif
_cod_data_source_block           RGK430raplt_Hiroshima_Univ
_cod_original_formula_sum        'C16 H27 Cl N6 O8 Zn '
_cod_database_code               4318102