Linear distortion of octahedral metal centres by multiple hydrogen bonds in modular ML(4) systems.
Turner, David R; Hursthouse, M B; Light, M E; Steed, Jonathan W; Chemical communications (Cambridge, England)  (2004) 1354–1355; doi:10.1039/b402884h

data_7102682
_publ_section_title
;
 Linear distortion of octahedral metal centres by multiple hydrogen
 bonds in modular ML(4) systems.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1354
_journal_page_last               1355
_journal_paper_doi               10.1039/b402884h
_journal_year                    2004
_chemical_formula_sum            'C52 H64 Co N12 O12 S'
_chemical_formula_weight         1140.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.070(3)
_cell_length_b                   18.070(3)
_cell_length_c                   8.0756(16)
_cell_measurement_temperature    173(2)
_cell_volume                     2636.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4642
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.440
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1198
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0000P)^2^+4.2991P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                2864
_reflns_number_total             3007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402884h.txt
_cod_data_source_block           c:\dave\structs\dtheat\dtco1\dtco1
_cod_database_code               7102682