<i>catena</i>-Poly[[[aquaformato(1,10-phenanthroline)cobalt(II)]-μ-formato] monohydrate]
Bin Zhou; Peng-Wu Zheng; Ke-Yue Liu; Acta Crystallographica Section E 63 (2007) m2635–m2635; doi:10.1107/S1600536807047162

data_2215925
_publ_section_title
;
 <i>catena</i>-Poly[[[aquaformato(1,10-phenanthroline)cobalt(II)]-\m-formato]
 monohydrate]
;
_journal_coeditor_code           HB2527
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2635
_journal_page_last               m2635
_journal_paper_doi               10.1107/S1600536807047162
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C H O2)2 (C12 H8 N2) (H2 O)], H2 O'
_chemical_formula_moiety         'C14 H12 Co N2 O5, H2 O'
_chemical_formula_sum            'C14 H14 Co N2 O6'
_chemical_formula_weight         365.20
_chemical_name_systematic
;
catena-Poly[[[aquaformato(1,10-phenanthroline)cobalt(II)]-\m-formato]
monohydrate]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   18.908(4)
_cell_length_b                   12.014(2)
_cell_length_c                   6.3685(13)
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.861
_cell_measurement_theta_min      2.008
_cell_volume                     1446.7(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8676
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.416
_refine_ls_abs_structure_details 'Flack (1983), 1152 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2562
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0651P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                2153
_reflns_number_total             2562
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2527.cif
_cod_data_source_block           I
_cod_database_code               2215925
_cod_database_fobs_code          2215925