(5-Aminoisophthalato-κ<i>N</i>)triaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) trihydrate
Zhang, Kou-Lin; Diao, Guo-Wang; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1421–; doi:10.1107/S1600536810040560

data_2227992
_publ_section_title
;
 (5-Aminoisophthalato-\k<i>N</i>)triaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 trihydrate
;
_journal_coeditor_code           SI2299
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1421
_journal_paper_doi               10.1107/S1600536810040560
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C8 H5 N O4) (C12 H8 N2) (H2 O)3], 3H2 O'
_chemical_formula_moiety         'C20 H19 Co N3 O7, 3H2 O'
_chemical_formula_sum            'C20 H25 Co N3 O10'
_chemical_formula_weight         526.36
_chemical_name_systematic
;
(5-Aminoisophthalato-\k<i>N</i>)triaqua(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')cobalt(II) trihydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1182(2)
_cell_length_b                   13.9659(2)
_cell_length_c                   16.2850(2)
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.5
_cell_volume                     2289.34(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18954
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.5451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                5120
_reflns_number_total             5683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2299.cif
_cod_data_source_block           I
_cod_original_cell_volume        2289.34(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227992
_cod_database_fobs_code          2227992