Dinuclear Zinc(II) Complexes of Tetraiminodiphenol Macrocycles and Their Interactions with Carboxylate Anions and Amino Acids. Photoluminescence, Equilibria, and Structure
Bula Dutta; Pradip Bag; Ulrich Flörke; Kamalaksha Nag; Inorganic Chemistry 44 (2005) 147–157; doi:10.1021/ic049056a

data_4308352
_publ_section_title
;
Dinuclear Zinc(II) Complexes of Tetraiminodiphenol Macrocycles and Their
Interactions with Carboxylate Anions and Amino Acids. Photoluminescence,
Equilibria, and Structure
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              147
_journal_page_last               157
_journal_paper_doi               10.1021/ic049056a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C38 H38 Cl N4 O11 Zn2'
_chemical_formula_weight         892.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   21.633(3)
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_computing_cell_refinement       'Bruker XSCANS'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
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_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.48
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_diffrn_standards_interval_count 397
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_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       needle
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_number_parameters     504
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_refine_ls_restrained_S_all      0.878
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_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
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_reflns_number_gt                2110
_reflns_number_total             8610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049056asi20040913_103925_2.cif
_cod_data_source_block           comp10
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        7500.0(15)
_cod_database_code               4308352