Interaction of a dinuclear fluorescent Cd(II) complex of calix[4]arene conjugate with phosphates and its applicability in cell imaging.
Sreenivasu Mummidivarapu, V. V.; Hinge, Vijaya Kumar; Rao, Chebrolu Pulla; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1130–1141; doi:10.1039/c4dt01726a

data_7033002
_publ_section_title
;
 Interaction of a dinuclear fluorescent Cd(II) complex of calix[4]arene
 conjugate with phosphates and its applicability in cell imaging.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1130
_journal_page_last               1141
_journal_paper_doi               10.1039/c4dt01726a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C156 H192 Cd2 N16 O16.12'
_chemical_formula_weight         2774.06
_chemical_name_systematic        'cadmium complex'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   48.798(10)
_cell_length_b                   16.050(3)
_cell_length_c                   33.440(7)
_cell_measurement_reflns_used    14319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.68
_cell_volume                     22631(10)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \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  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            89101
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_correction_T_min  0.9639
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             5860
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
The SQUEEZE routine of the program PLATON was used in order to eliminate
the contribution of disordered solvents molecules, thereby a final model
based only on the ordered part of the crystal structure was obtained.
The SQUEEZE routine suggested that a total potential solvent area volume of 11795
Ang^3^[52% of cell volume], and a void electron population of 2314 per cell.
Approximately 55 DMSO solvent molecule could be in the Void which account for
2310 electrons. 
;
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         21370
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0931
_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^)+(0.1714P)^2^+78.6693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2735
_refine_ls_wR_factor_ref         0.2892
_reflns_number_gt                16273
_reflns_number_total             21370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01726a2.cif
_cod_data_source_block           test_d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7033002--7033003.cif.
;
_cod_original_cell_volume        22631(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7033002