Poly[diaquacobalt(II)-di-μ~4~-benzene-1,2,4-tricarboxylato-bis[1,10-phenanthrolinecobalt(II)]]
Hu, Mao-Lin; Yuan, Ji-Xin; Xiao, Hong-Ping; Chen, Fan; Acta Crystallographica Section C 60 (2004) m235–m237; doi:10.1107/S0108270104007851

data_2013941
_publ_section_title
Poly[diaquacobalt(II)-di-\m~4~-benzene-1,2,4-tricarboxylato-bis[1,10-phenanthrolinecobalt(II)]]
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m235
_journal_page_last               m237
_journal_paper_doi               10.1107/S0108270104007851
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co3 (C9 H3 O6)2 (C12 H8 N2)2 H2 O)2]'
_chemical_formula_moiety         'C42 H26 Co3 N4 O14'
_chemical_formula_sum            'C42 H26 Co3 N4 O14'
_chemical_formula_weight         987.46
_chemical_name_systematic
;
Poly[diaquacobalt(II)-di-\m~4~-benzene-1,2,4-tricarboxylato-bis[1,10-
phenanthrolinecobalt(II)]]
;
_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                88.238(3)
_cell_angle_beta                 77.760(2)
_cell_angle_gamma                69.813(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7548(12)
_cell_length_b                   10.5687(16)
_cell_length_c                   12.1678(19)
_cell_measurement_reflns_used    824
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.32
_cell_volume                     913.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6767
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             499
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.783
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0524P)^2^+2.7427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                3089
_reflns_number_total             3281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1237.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2013941
_cod_database_fobs_code          2013941