Triaqua(1,10-phenanthroline-2,9-dicarboxylato)cobalt(II) dihydrate
Shi, Zi-Fa; Gao, Zhu-Qing; Gu, Jin-Zhong; Acta Crystallographica Section E 66 (2010) m372–m373; doi:10.1107/S1600536810007567

data_2225526
_publ_section_title
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 Triaqua(1,10-phenanthroline-2,9-dicarboxylato)cobalt(II) dihydrate
;
_journal_coeditor_code           HG2639
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m372
_journal_page_last               m373
_journal_paper_doi               10.1107/S1600536810007567
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C14 H6 N2 O4) (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C14 H12 Co N2 O7, 2(H2 O)'
_chemical_formula_sum            'C14 H16 Co N2 O9'
_chemical_formula_weight         415.22
_chemical_name_systematic
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Triaqua(1,10-phenanthroline-2,9-dicarboxylato)cobalt(II) dihydrate
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   7.4093(5)
_cell_length_b                   18.9267(17)
_cell_length_c                   46.609(4)
_cell_measurement_reflns_used    2624
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.98
_cell_volume                     6536.1(9)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 1997)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1997)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 1997)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            9724
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0494P)^2^+16.2882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                1520
_reflns_number_total             1877
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg2639.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2225526
_cod_database_fobs_code          2225526