A highly distorted (10,3)-a coordination framework constructed from alternating T-shaped and trigonal nodes
Halder, Gregory J.; Neville, Suzanne M.; Kepert, Cameron J.; CrystEngComm 7 (2005) 266–; doi:10.1039/b503352g

data_7203765
_publ_section_title
;
 A highly distorted (10,3)-a coordination framework constructed from
 alternating T-shaped and trigonal nodes
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              266
_journal_paper_doi               10.1039/b503352g
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         '2(C27 H20 Co N8 O S2), 4(C7 H8 O), (O H2)'
_chemical_formula_sum            'C82 H74 Co2 N16 O7 S4'
_chemical_formula_weight         1641.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.065(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.754(4)
_cell_length_b                   26.877(7)
_cell_length_c                   19.244(5)
_cell_measurement_reflns_used    982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.646
_cell_measurement_theta_min      2.908
_cell_volume                     8148(4)
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_molecular_graphics    'XPMA/ZORTEP, WebLab Viewer 3.7'
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69249
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS. Bruker 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shapedorange
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.816
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         18119
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0716P)^2^+11.4409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                15769
_reflns_number_total             18119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503352g.txt
_cod_data_source_block           Co-tpt-BzOH
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7203765