Meso-diacylated calix[4]pyrrole: Structural diversities and enhanced binding towards dihydrogenphosphate ion
Sanjeev P. Mahanta; B. Sathish Kumar; Pradeepta K. Panda; Chem.Commun. 47 (2011) 4496–; doi:10.1039/c1cc10284b

data_7106218
_publ_section_title
;
 Meso-diacylated calix[4]pyrrole: Structural diversities and enhanced
 binding towards dihydrogenphosphate ion
;
_journal_name_full               Chem.Commun.
_journal_page_first              4496
_journal_paper_doi               10.1039/c1cc10284b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C31 H38 Cl2 N4 O2'
_chemical_formula_weight         569.55
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2397(12)
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_cell_length_c                   24.466(3)
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_computing_molecular_graphics    OLEX2
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.9389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1881
_reflns_number_gt                1444
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10284b.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoclinic/' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3060.5(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7106218