<i>catena</i>-Poly[bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)]-di-μ-4,4'-oxydibenzoato-1:2κ^4^<i>O</i>:<i>O</i>']
Xiao, Hong-Ping; Li, Xin-Hua; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m344–m345; doi:10.1107/S1600536805001558

data_2205119
_publ_section_title
<i>catena</i>-Poly[bis[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]-di-\m-4,4'-oxydibenzoato-1:2\k^4^<i>O</i>:<i>O</i>']
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m344
_journal_page_last               m345
_journal_paper_doi               10.1107/S1600536805001558
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co2 (C14 H8 O5)2 (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         '2Co , 2C14 H8 O5 , 2C12 H8 N2 , 2H2 O'
_chemical_formula_sum            'C52 H36 Co2 N4 O12'
_chemical_formula_weight         1026.71
_chemical_name_systematic
;
catena-Poly[bis[aqua(1,10-phenanthroline-\k^2^N,N')cobalt(II)]-
di-\m-4,4'-oxydibenzoato-1:2\k^4^O:O']
;
_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           SHELXL97
_cell_angle_alpha                82.6140(10)
_cell_angle_beta                 83.1650(10)
_cell_angle_gamma                72.7240(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7129(4)
_cell_length_b                   11.5063(6)
_cell_length_c                   13.3854(7)
_cell_measurement_reflns_used    5331
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_cell_volume                     1120.80(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9587
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4919
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.034
_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^)+(0.0553P)^2^+0.3018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                4510
_reflns_number_total             4919
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6352.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2205119
_cod_database_fobs_code          2205119