Tuning the structural motif by tuning the countercation size: from double salts to a 1-D coordination polymer
Galloway, Kyle W.; Parkin, Andrew; Harte, Suzanne M.; Ferguson, Alan; Murrie, Mark; CrystEngComm 8 (2006) 346–; doi:10.1039/b600447d

data_7203267
_publ_section_title
;
 Tuning the structural motif by tuning the countercation size: from
 double salts to a 1-D coordination polymer
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              346
_journal_paper_doi               10.1039/b600447d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C8 H44 Co1 N2 O18 S2'
_chemical_formula_sum            'C8 H44 Co N2 O18 S2'
_chemical_formula_weight         579.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-10-26
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 99.174(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9580(5)
_cell_length_b                   14.1660(4)
_cell_length_c                   12.1050(4)
_cell_measurement_reflns_used    13803
_cell_measurement_temperature    100
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     2532.18(14)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius (1997-2001). COLLECT.'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30961
_diffrn_reflns_theta_full        27.841
_diffrn_reflns_theta_max         27.841
_diffrn_reflns_theta_min         1.379
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       plate
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.21
_refine_ls_extinction_coef       51(7)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.6573
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5999
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000723
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + 0.00 + 0.00P]
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0651
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0651
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3566
_reflns_number_total             5999
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.88
_oxford_diffrn_Wilson_scale      22.89
_oxford_refine_ls_scale          0.19067(7)
_oxford_structure_analysis_title 'ap75 in P 21/a'
_cod_data_source_file            b600447d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C8 H44 Co1 N2 O18 S2'
_cod_database_code               7203267