(Adamantane-1,3-dicarboxylato-κ<i>O</i>)aquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) tetrahydrate
Zhao, Guo-Liang; Shi, Xia; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2150–m2150; doi:10.1107/S1600536807033752

data_2214690
_publ_section_title
;(Adamantane-1,3-dicarboxylato-\k<i>O</i>)aquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 tetrahydrate
;
_journal_coeditor_code           HB2477
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2150
_journal_page_last               m2150
_journal_paper_doi               10.1107/S1600536807033752
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C12 H14 O4) (C12 H8 N2)2 (H2 O)], 4H2 O'
_chemical_formula_moiety         'C36 H32 Co N4 O5, 4(H2 O)'
_chemical_formula_sum            'C36 H40 Co N4 O9'
_chemical_formula_weight         731.65
_chemical_name_systematic
;
(Adamantane-1,3-dicarboxylato-\kO)aquabis(1,10-phenanthroline-\
\k^2^<i>N</i>,<i>N</i>')cobalt(II) tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.2770(10)
_cell_angle_beta                 77.0670(10)
_cell_angle_gamma                87.3280(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9902(2)
_cell_length_b                   13.2497(2)
_cell_length_c                   15.6671(2)
_cell_measurement_reflns_used    7731
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.5
_cell_volume                     1700.12(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29003
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.770
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7692
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0966P)^2^+1.4193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                6662
_reflns_number_total             7692
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2477.cif
_cod_data_source_block           I
_cod_database_code               2214690
_cod_database_fobs_code          2214690