Conformational morphosis in azocalix[4]arenes
Chawla, Har Mohindra; Hundal, Geeta; Singh, Suneel Pratap; Upreti, Shailesh; CrystEngComm 9 (2007) 119–; doi:10.1039/b613841a

data_7202523
_publ_section_title
;
 Conformational morphosis in azocalix[4]arenes
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              119
_journal_paper_doi               10.1039/b613841a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C36 H33 N3 O4, 0.5 (C2 H2 Cl6)'
_chemical_formula_sum            'C37 H34 Cl3 N3 O4'
_chemical_formula_weight         691.02
_chemical_name_common            5-(pyridylazo)-trimethoxycalix(4)arene
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.551(10)
_cell_angle_beta                 106.222(10)
_cell_angle_gamma                104.465(10)
_cell_formula_units_Z            2
_cell_length_a                   10.142(6)
_cell_length_b                   11.040(7)
_cell_length_c                   16.001(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1632.8(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10653
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.165
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1014P)^2^+5.6961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2529
_reflns_number_gt                2881
_reflns_number_total             3505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613841a.txt
_cod_data_source_block           suneelm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               7202523