Polymeric diaqua(μ~2~-2,2'-bipyrimidinyl-κ^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^)-di-μ~3~-hydroxy-bis(μ~5~-benzene-1,3,5-tricarboxylato-κ^5^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^3^:<i>O</i>^5^)tetracobalt(II) dihydrate
Plater, M. John; Foreman, Mark R. St J.; Howie, R. Alan; Acta Crystallographica Section C 58 (2002) m487–m489; doi:10.1107/S0108270102014804

data_2012990
_publ_section_title
;Polymeric
 diaqua(\m~2~-2,2'-bipyrimidinyl-\k^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^)-di-\m~3~-hydroxy-bis(\m~5~-benzene-1,3,5-tricarboxylato-\k^5^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^3^:<i>O</i>^5^)tetracobalt(II)
 dihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m487
_journal_page_last               m489
_journal_paper_doi               10.1107/S0108270102014804
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Co4 (C9 H3 O6)2 (O H)2 (C8 H6 N4) (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C26 H18 Co4 N4 O16 , 2H2 O'
_chemical_formula_structural
'[Co4 (C9 H3 O6)2 (O H)2 (C8 H6 N4) (H2 O)2] , 2H2 O'
_chemical_formula_sum            'C26 H22 Co4 N4 O18'
_chemical_formula_weight         914.20
_chemical_name_systematic
;
diaqua-\m~2~-2,2'-bipyrimidinyl-\k^4^N^1^,N^1'^:N^3^,N^3'^)-di-
\m~3~-hydroxy-bis(\m~5~-benzene-1,3,5-tricarboxylato-
\k^5^O^1^:O^2^:O^3^:O^3^:O^5^)tetracobalt(II) dihydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 97.7590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7476(4)
_cell_length_b                   15.3691(6)
_cell_length_c                   11.0972(4)
_cell_measurement_reflns_used    5004
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.47
_cell_measurement_theta_min      2.65
_cell_volume                     1478.28(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.015
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15056
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.6519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.065
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                4765
_reflns_number_total             5315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1519.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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012990
_cod_database_fobs_code          2012990