Dipicolinate Complexes of Gallium(III) and Lanthanum(III).
Weekes, David M.; Ramogida, Caterina F.; Jaraquemada-Peláez, Maria de Guadalupe; Patrick, Brian O.; Apte, Chirag; Kostelnik, Thomas I.; Cawthray, Jacqueline F.; Murphy, Lisa; Orvig, Chris; Inorganic chemistry 55 (2016) 12544–12558; doi:10.1021/acs.inorgchem.6b02357

data_4349309
_publ_section_title
;
 Dipicolinate Complexes of Gallium(III) and Lanthanum(III).
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12544
_journal_page_last               12558
_journal_paper_doi               10.1021/acs.inorgchem.6b02357
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C14 H15 N3 O5'
_chemical_formula_weight         305.29
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 89.813(8)
_cell_angle_gamma                81.366(9)
_cell_formula_units_Z            4
_cell_length_a                   7.3614(12)
_cell_length_b                   12.8124(18)
_cell_length_c                   15.475(2)
_cell_measurement_reflns_used    1493
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      3.07
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_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_standards_number         0
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_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_R_factor_all          0.1130
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+2.0528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                3504
_reflns_number_total             5001
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b02357_si_002.cif
_cod_data_source_block           co429
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1381.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4349309