11-Carboxylatomethyl-15-carboxymethyl-11,15-diazonia-3,23-dioxa-28-thiatetracyclo[23.2.1.0^4,9^.0^17,22^]octacosa-4,6,8,17,19,21,25,27-octaene bromide
Yin-Han Zhang; Suchada Chantrapromma; S. Shanmuga Sundara Raj; Hoong-Kun Fun; Yu-Peng Tian; Fu-Xin Xie; Zu-Yao Chen; Acta Crystallographica Section C 55 (1999) 1839–1841; doi:10.1107/S0108270199009117

data_2009194
_publ_section_title
;11-Carboxylatomethyl-15-carboxymethyl-11,15-diazonia-3,23-dioxa-28-thiatetracyclo[23.2.1.0^4,9^.0^17,22^]octacosa-4,6,8,17,19,21,25,27-octaene
 bromide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1839
_journal_page_last               1841
_journal_paper_doi               10.1107/S0108270199009117
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C27 H31 N2 O6 S + , Br -'
_chemical_formula_sum            'C27 H31 Br N2 O6 S'
_chemical_formula_weight         591.51
_chemical_name_systematic
;
11-carboxylatomethyl-15-carboxymethyl-
11,15-diazonia-3,23-dioxa-28-thiatetracyclo[23.2.1.0^4,9^.0^17,22^octacosa-
4,6,8,17,19,21,25,27-octene bromide
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.97760(10)
_cell_length_b                   14.0734(2)
_cell_length_c                   17.3262(2)
_cell_measurement_reflns_used    8033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.61
_cell_measurement_theta_min      1.17
_cell_volume                     2676.76(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       '\w 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  0.041
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18432
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3180
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_gt           0.057
_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^)+(0.1009P)^2^+2.4231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.182
_reflns_number_gt                2460
_reflns_number_total             3180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk1313.cif
_cod_data_source_block           zhang10m
_cod_depositor_comments
;
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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2009194
_cod_database_fobs_code          2009194