Three Topological Isomeric Coordination Polymer Networks from the Assembly of a Rigid Linear Spacer and a Square Planar Metal Node: Structures, Isomerism Control, and Solid-to-Solid Transformation
Dong Mok Shin; In Su Lee; Dahye Cho; Young Keun Chung; Inorganic Chemistry 42 (2003) 7722–7724; doi:10.1021/ic035111o

data_4312642
_publ_section_title
;
 Three Topological Isomeric Coordination Polymer Networks from the
 Assembly of a Rigid Linear Spacer and a Square Planar Metal Node:
 Structures, Isomerism Control, and Solid-to-Solid Transformation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7722
_journal_page_last               7724
_journal_paper_doi               10.1021/ic035111o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C42 H36 Co1.5 N9 S3'
_chemical_formula_weight         851.37
_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                 108.4899(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5758(6)
_cell_length_b                   19.3887(6)
_cell_length_c                   27.3461(6)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.52
_cell_volume                     9843.4(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20267
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.8770
_exptl_crystal_colour            scarlet
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.0087(8)
_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   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         11221
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.1180
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3179
_refine_ls_wR_factor_ref         0.3418
_reflns_number_gt                5818
_reflns_number_total             11221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035111osi20030922_044218_2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C42 H36 Co1.50 N9 S3'
_cod_database_code               4312642