Formation of Ternary Complexes with MgATP: Effects on the Detection of Mg(2+) in Biological Samples by Bidentate Fluorescent Sensors.
Schwartz, Sarina C.; Pinto-Pacheco, Brismar; Pitteloud, Jean-Philippe; Buccella, Daniela; Inorganic chemistry 53 (2014) 3204–3209; doi:10.1021/ic5000606

data_4337641
_publ_section_title
;
 Formation of Ternary Complexes with MgATP: Effects on the Detection of
 Mg(2+) in Biological Samples by Bidentate Fluorescent Sensors.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3204
_journal_page_last               3209
_journal_paper_doi               10.1021/ic5000606
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C20 H20 Mg N2 O10'
_chemical_formula_weight         472.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 106.2920(10)
_cell_angle_gamma                90.00
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_cell_length_a                   11.8710(5)
_cell_length_b                   9.9030(4)
_cell_length_c                   17.4651(7)
_cell_measurement_reflns_used    6995
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.73
_cell_volume                     1970.73(14)
_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'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9443
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.37
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_refine_ls_number_reflns         2477
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_refine_ls_R_factor_all          0.0328
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+1.4175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                2225
_reflns_number_total             2477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5000606_si_002.cif
_cod_data_source_block           13dab16b
_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/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1970.72(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4337641