Synthesis and characterization of the zinc(ii)-fluorophore, 5-dimethylaminonaphthalene-1-sulfonic acid [2-(1,5,9-triazacyclododec-1-yl)ethyl]amide and its zinc(ii) complex
Koike, Tohru; Abe, Tomoko; Takahashi, Makoto; Ohtani, Kazuhiro; Kimura, Eiichi; Shiro, Motoo; Journal of the Chemical Society, Dalton Transactions  (2002) 1764–; doi:10.1039/b110878f

data_7011342
_publ_section_title
;
 Synthesis and characterization of the zinc(ii)-fluorophore,
 5-dimethylaminonaphthalene-1-sulfonic acid
 [2-(1,5,9-triazacyclododec-1-yl)ethyl]amide and its zinc(ii) complex
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1764
_journal_paper_doi               10.1039/b110878f
_journal_year                    2002
_chemical_formula_moiety         'C23 H36 N5 O2 S Zn 1+, Cl O4 1-, C2 H6 O'
_chemical_formula_sum            'C25 H42 Cl N5 O7 S Zn'
_chemical_formula_weight         657.53
_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'
_audit_creation_date             'Tue Sep 18 16:03:16 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 97.862(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1608(3)
_cell_length_b                   14.6563(3)
_cell_length_c                   21.6568(7)
_cell_measurement_reflns_used    11214
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.6
_cell_volume                     2880.38(15)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXsan (MSC & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34832
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8430
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03300(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                5484
_reflns_number_total             8434
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b110878f.txt
_cod_data_source_block           RGK644raplt_Hiroshima_Univ
_cod_depositor_comments
;
 Homogenising atom site labels in order to relate data from different loops.

 Antanas Vaitkus,
 2017-03-04

The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        2880.4(1)
_cod_original_formula_sum        'C25 H42 Cl N5 O7 S Zn '
_cod_database_code               7011342