Non-covalent interactions promoting assembly of 8-bromo-irisolidone-3'-sulfonate and metal(II) (M = copper, zinc, ferrum, nickel, magnesium, cadmium)
Juan Shi; Yan-Chang Wang; Qiu-Ya Wang; Zun-Ting Zhang; Inorganica Chimica Acta  (2014) 259–264; doi:10.1016/j.ica.2013.09.012

data_1543596
_publ_section_title
;
 Non-covalent interactions promoting assembly of
 8-bromo-irisolidone-3'-sulfonate and metal(II) (M = copper, zinc, ferrum,
 nickel, magnesium, cadmium)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              259
_journal_page_last               264
_journal_paper_doi               10.1016/j.ica.2013.09.012
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         '2(C17 H12 Br O9 S), H12 Ni O6, 2(H2 O)'
_chemical_formula_sum            'C34 H40 Br2 Ni O26 S2'
_chemical_formula_weight         1147.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.604(2)
_cell_angle_beta                 103.893(3)
_cell_angle_gamma                104.322(1)
_cell_formula_units_Z            1
_cell_length_a                   8.2621(9)
_cell_length_b                   8.6303(9)
_cell_length_c                   15.7267(17)
_cell_measurement_reflns_used    2526
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.47
_cell_volume                     1039.94(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5280
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(sadabs; Bruker, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3709
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                3143
_reflns_number_total             3709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-259-264-5.cif
_cod_data_source_block           xb1585
_cod_depositor_comments
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The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.012' was
changed to '10.1016/j.ica.2013.09.012'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1543596