67Ga-metalloprobes: monitoring the impact of geometrical isomers on accumulation profiles in rat cardiomyoblasts and human breast carcinoma cells
Sivapackiam, Jothilingam; Harpstrite, Scott E.; Rath, Nigam P.; Sharma, Vijay; Med. Chem. Commun. 8 (2017) 158–; doi:10.1039/C6MD00474A

data_7119191
_publ_section_title
;
 67Ga-metalloprobes: monitoring the impact of geometrical isomers on
 accumulation profiles in rat cardiomyoblasts and human breast carcinoma
 cells
;
_journal_issue                   1
_journal_name_full               'Med. Chem. Commun.'
_journal_page_first              158
_journal_paper_doi               10.1039/C6MD00474A
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C26 H36 Ga N4 O4, I'
_chemical_formula_sum            'C26 H36 Ga I N4 O4'
_chemical_formula_weight         665.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-07-26 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.088(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2699(9)
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_cell_length_c                   14.9326(12)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.31
_cell_measurement_theta_min      2.30
_cell_volume                     2811.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0267
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            90565
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_T_max  0.7471
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_exptl_crystal_colour            green
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0309
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+0.7848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11688
_reflns_number_total             13630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6md00474a2.cif
_cod_data_source_block           v4515
_cod_depositor_comments          'Adding full bibliography for 7119191.cif.'
_cod_database_code               7119191
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.660
_shelxl_version_number           2014/6
_shelx_res_checksum              65245