Solid-State Syntheses of Coordination Polymers by Thermal Conversion of Molecular Building Blocks and Polymeric Precursors
Daniel Lässig; Jörg Lincke; Renata Gerhardt; Harald Krautscheid; Inorganic Chemistry 51 (2012) 6180–6189; doi:10.1021/ic300235s

data_4329341
_publ_contact_author_address
;
Universit\"at Leipzig
Fakult\"at f\"ur Chemie und Mineralogie
Institut f\"ur Anorganische  Chemie
Johannisallee 29
D-04103 Leipzig
Germany
;
_publ_contact_author_email       Krautscheid@rz.uni-leipzig.de
_publ_contact_author_fax         00493419736199
_publ_contact_author_name
;
Harald Krautscheid
;
_publ_contact_author_phone       00493419736172
_publ_section_title
;
 Solid-State Syntheses of Coordination Polymers by Thermal Conversion of
 Molecular Building Blocks and Polymeric Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6180
_journal_page_last               6189
_journal_paper_doi               10.1021/ic300235s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C20 H24 Cd N6 O8'
_chemical_formula_sum            'C20 H24 Cd N6 O8'
_chemical_formula_weight         588.85
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 93.636(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.969(2)
_cell_length_b                   7.1796(5)
_cell_length_c                   15.9877(17)
_cell_measurement_reflns_used    12706
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.04
_cell_volume                     2173.0(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA, STOE X-RED'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 Sheldrick, G. M. (2008) Acta Cryst.'
_computing_structure_solution    'SHELXS-97 Sheldrick, G. M. (2008) Acta Cryst.'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS-2T'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9747
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.04
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_correction_T_min  0.8322
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0162(13)
_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   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2620
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0976P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                2476
_reflns_number_total             2620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300235s_si_002_4.cif
_cod_data_source_block           compound_1
_cod_database_code               4329341