Monomers, Dimers, and Helices: Complexities of Cerium and Plutonium Phenanthrolinecarboxylates.
Cary, Samantha K.; Ferrier, Maryline G.; Baumbach, Ryan E.; Silver, Mark A.; Lezama Pacheco, Juan; Kozimor, Stosh A.; La Pierre, Henry S.; Stein, Benjamin W.; Arico, Alexandra A.; Gray, Danielle L.; Albrecht-Schmitt, Thomas E; Inorganic chemistry 55 (2016) 4373–4380; doi:10.1021/acs.inorgchem.6b00077

data_4347366
_publ_section_title
;
 Monomers, Dimers, and Helices: Complexities of Cerium and Plutonium
 Phenanthrolinecarboxylates.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4373
_journal_page_last               4380
_journal_paper_doi               10.1021/acs.inorgchem.6b00077
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         Ce(C14H6N2O4)(H2O)Cl-H2O
_chemical_formula_sum            'C14 H6 Ce Cl N2 O7'
_chemical_formula_weight         489.78
_chemical_melting_point          ?
_chemical_name_common
'Cerium(III) 1,10-phenanthroline-2,9-dicarboxylic acid'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 93.609(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8880(10)
_cell_length_b                   18.3035(17)
_cell_length_c                   7.9458(7)
_cell_measurement_reflns_used    24198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.496
_cell_measurement_theta_min      2.799
_cell_volume                     1580.4(2)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24198
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.799
_diffrn_source                   'Imus microfocused'
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0223P)^2^+2.5042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3161
_reflns_number_total             3616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00077_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'N/A' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347366
_shelx_estimated_absorpt_t_min   0.25
_shelx_estimated_absorpt_t_max   0.45
_shelxl_version_number           2014-3
_shelx_res_checksum              12935
_shelx_hkl_checksum              31344