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_7033003
_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_moiety         'C156 H196 Cd2 N16 O16'
_chemical_formula_sum            'C156 H196 Cd2 N16 O16'
_chemical_formula_weight         2776.08
_chemical_melting_point          2673.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-10-21
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.89(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.44(9)
_cell_length_b                   16.05(4)
_cell_length_c                   43.090(10)
_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(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.681
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    0.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         22087
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1962P)^2^+67.5905P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2982
_refine_ls_wR_factor_ref         0.3148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16263
_reflns_number_total             22087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01726a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '2400C' was changed to '2673.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

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(83)
_cod_database_code               7033003
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O004-H004
 0.87 with sigma of 0.01
 O00B-H00B
 0.87 with sigma of 0.01
 C01G-H004
 1.892575 with sigma of 0.02
 Cd01-H004
 3.120895 with sigma of 0.02
 C028-H00B
 1.951824 with sigma of 0.02
 Cd02-H00B
 3.236933 with sigma of 0.02
 C3-C02A \\sim C1-C02A \\sim C2-C02A
 with sigma of 0.001
 C01Z-C1 \\sim C01Z-C2 \\sim C01Z-C3 \\sim C1-C2 \\sim C1-C3 \\sim C2-C3
 with sigma of 0.002
 C02A-C01Z \\sim C02A-C1 \\sim C02A-C2 \\sim C02A-C3
 with sigma of 0.001
 C1A-C2A \\sim C1A-C3A \\sim C2A-C3A
 with sigma of 0.002
 C02A-C01Z \\sim C02A-C1A \\sim C02A-C2A \\sim C02A-C3A
 with sigma of 0.001
3. Rigid bond restraints
 C034, C029
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C02U, C029
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C029, C031
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01P, C029
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C02H, C02V
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C029) \\sim Ueq, Uanis(C031) \\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C02U) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
5. Others
 Sof(C1A)=Sof(H1AB)=Sof(H1AC)=Sof(H1AD)=Sof(C2A)=Sof(H2AB)=Sof(H2AC)=Sof(H2AD)=
 Sof(C3A)=Sof(H3AB)=Sof(H3AC)=Sof(H3AD)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
6.a Riding coordinates:
 C02Z(H5AA,H6AA,H7AA), C2A(H2AB,H2AC,H2AD)
6.b Secondary CH2 refined with riding coordinates:
 C00X(H00C,H00D), C011(H01A,H01B), C014(H01C,H01D), C01E(H01E,H01F), C01F(H01G,
 H01H), C01G(H01I,H01J), C01M(H01L,H01M), C01S(H01P,H01Q), C01X(H01R,H01S),
 C020(H02A,H02B), C027(H02C,H02D), C028(H02E,H02F)
6.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013), C015(H015),
 C017(H017), C01K(H01K), C01N(H01N), C01O(H01O), C01V(H01V), C01W(H01W),
 C022(H022), C023(H023), C024(H024), C025(H025)
6.d Idealised Me refined as rotating group:
 C02D(H02G,H02H,H02I), C02I(H02J,H02K,H02L), C02M(H02M,H02N,H02O), C02O(H02P,
 H02Q,H02R), C02P(H02S,H02T,H02U), C02S(H02V,H02W,H02X), C02U(H02Y,H02Z,H02{),
 C02V(H02,H02|,H02}), C02W(H0AA,H1AA,H02~), C02Y(H2AA,H3AA,H4AA), C031(H03A,
 H03B,H03C), C032(H03D,H03E,H03F), C033(H03G,H03H,H03I), C034(H03J,H03K,H03L),
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C1A(H1AB,H1AC,H1AD),
 C3A(H3AB,H3AC,H3AD)
6.e Idealised tetrahedral OH refined as rotating group:
 O006(H006), O00A(H00A)
;
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.955
_shelxl_version_number           2012-9
_shelx_res_checksum              31492