A triclinic polymorph of <i>catena</i>-poly[[diaquacobalt(II)]-μ-{μ-mellitato-κ^2^<i>O</i>^1^:<i>O</i>^4^-bis[pentaaquacobalt(II)]}-κ^4^<i>O</i>^2^,<i>O</i>^3^:<i>O</i>^5^,<i>O</i>^6^] hexahydrate]
Ji-Chun Cui; Acta Crystallographica Section E 61 (2005) m2209–m2211; doi:10.1107/S160053680503134X

data_2207141
_publ_section_title
;A triclinic polymorph of
 <i>catena</i>-poly[[diaquacobalt(II)]-\m-{\m-mellitato-\k^2^<i>O</i>^1^:<i>O</i>^4^-bis[pentaaquacobalt(II)]}-\k^4^<i>O</i>^2^,<i>O</i>^3^:<i>O</i>^5^,<i>O</i>^6^]
 hexahydrate]
;
_journal_coeditor_code           BR6215
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2209
_journal_page_last               m2211
_journal_paper_doi               10.1107/S160053680503134X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co3 (C12 O12) (H2 O)12], 6H2 O'
_chemical_formula_moiety         'C12 H24 Co3 O24, 6H2 O'
_chemical_formula_sum            'C12 H36 Co3 O30'
_chemical_formula_weight         837.20
_chemical_name_systematic
;
catena-poly[[diaquacobalt(II)]-\m-
{\m-mellitato-\k^2^O^1^:O^4^-bis[pentaaquacobalt(II)]}-
\k^4^O^2^,O^3^:O^5^,O^6^] hexahydrate]
;
_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                70.66(3)
_cell_angle_beta                 67.36(3)
_cell_angle_gamma                72.18(3)
_cell_formula_units_Z            1
_cell_length_a                   8.4910(17)
_cell_length_b                   9.6550(19)
_cell_length_c                   10.812(2)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      3.3
_cell_volume                     755.5(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4119
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             429
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.406
_refine_ls_extinction_coef       0.0067(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0266
_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^)+(0.049P)^2^+0.4002P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                3034
_reflns_number_total             3435
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6215.cif
_cod_data_source_block           II
_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               2207141