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_7203766
_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 Fe N8 O S2), 4(C7 H8 O), (O H2)'
_chemical_formula_sum            'C82 H74 Fe2 N16 O7 S4'
_chemical_formula_weight         1635.56
_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                 90.019(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.772(5)
_cell_length_b                   26.984(8)
_cell_length_c                   19.254(6)
_cell_measurement_reflns_used    969
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.305
_cell_measurement_theta_min      2.246
_cell_volume                     8194(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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0602
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76302
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.29
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         232
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker 1995'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.625
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         19563
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0547P)^2^+15.2867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                12641
_reflns_number_total             19563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503352g.txt
_cod_data_source_block           Fe-tpt-BzOH
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7203766