First Anionic 1,10-Phenanthroline-2,9-dicarboxylate Containing Metal Complex Obtained from a Novel 1:1 Proton-Transfer Compound: Synthesis, Characterization, Crystal Structure, and Solution Studies
A. Moghimi; R. Alizadeh; A. Shokrollahi; H. Aghabozorg; M. Shamsipur; A. Shockravi; Inorganic Chemistry 42 (2003) 1616–1624; doi:10.1021/ic025725d

data_4313266
_publ_section_title
;
 First Anionic 1,10-Phenanthroline-2,9-dicarboxylate Containing Metal
 Complex Obtained from a Novel 1:1 Proton-Transfer Compound: Synthesis,
 Characterization, Crystal Structure, and Solution Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1616
_journal_page_last               1624
_journal_paper_doi               10.1021/ic025725d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C28 H12 Co N4 O8 2-,2(C5 H8 N3 1+),10(H2 O)'
_chemical_formula_sum            'C38 H48 Co N10 O18'
_chemical_formula_weight         991.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.223(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.877(3)
_cell_length_b                   31.473(9)
_cell_length_c                   12.915(4)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.61
_cell_volume                     4331(2)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            49676
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.2802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.795
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+(0.0957P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                9021
_reflns_number_total             12647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic025725dsi20021127_053454.cif
_cod_data_source_block           co(phen)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4313266