Phosphate binding with a thiophene-based azamacrocycle in water
Saeed, Musabbir A.; Pramanik, Avijit; Hossain, Md. Alamgir; Inorganic Chemistry Communications 21 (2012) 32–34; doi:10.1016/j.inoche.2012.04.003

data_4345980
_publ_section_title
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 Phosphate binding with a thiophene-based azamacrocycle in water
;
_journal_coden_ASTM              ICCOFP
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              32
_journal_page_last               34
_journal_paper_doi               10.1016/j.inoche.2012.04.003
_journal_volume                  21
_journal_year                    2012
_chemical_formula_moiety         'C20 H58.51 N6 O26 P6 S2'
_chemical_formula_sum            'C20 H58.51 N6 O26 P6 S2'
_chemical_formula_weight         1049.10
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.984(9)
_cell_length_b                   20.991(12)
_cell_length_c                   26.596(16)
_cell_measurement_reflns_used    7541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      5.0
_cell_volume                     8753(9)
_computing_cell_refinement       'Bruker (2006) Apex-II '
_computing_data_collection       'Bruker (2006) Apex-II'
_computing_data_reduction        'Bruker (2006) Apex-II '
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0905
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22421
_diffrn_reflns_theta_full        66.6
_diffrn_reflns_theta_max         19.21
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.8456
_exptl_absorpt_correction_T_min  0.8248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4404.1
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.868
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.0000(2)
_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   1.347
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     293
_refine_ls_restrained_S_all      1.335
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.1513
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+240.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3848
_refine_ls_wR_factor_ref         0.4086
_reflns_number_gt                3387
_reflns_number_total             3647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            Inorg-Chem-Comm-2012-21-32-34.cif
_cod_data_source_block           10010
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     '-C 2yc  '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4345980