Boxes, Helicates, and Coordination Polymers: A Structural and Magnetochemical Investigation of the Diverse Coordination Chemistry of Simple Pyridine-Alcohol Ligands
Telfer, Shane G.; Kuroda, Reiko; Lefebvre, Julie; Leznoff, Daniel B.; Inorganic Chemistry 45 (2006) 4592–4601; doi:10.1021/ic0517218

data_4331860
_publ_section_title
;
 Boxes, Helicates, and Coordination Polymers:&#x00A0; A Structural and
 Magnetochemical Investigation of the Diverse Coordination Chemistry of
 Simple Pyridine-Alcohol Ligands
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4592
_journal_page_last               4601
_journal_paper_doi               10.1021/ic0517218
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C30 H47 Cl4 Co4 N4 O9.5'
_chemical_formula_weight         993.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.650(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.9668(17)
_cell_length_b                   17.3572(19)
_cell_length_c                   31.227(4)
_cell_measurement_temperature    200(2)
_cell_volume                     7915.3(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_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  0.0825
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24521
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  0.8272
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.078
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0711
_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^)+(0.0971P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.2006
_reflns_number_gt                5374
_reflns_number_total             9087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0517218sup1.cif
_cod_data_source_block           Figure_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7915.4(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C30 H47 Cl4 Co4 N4 O9.50'
_cod_database_code               4331860