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_4329345
_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 H16 N6 O4 Zn, 2.125(H2 O)'
_chemical_formula_sum            'C20 H20.25 N6 O6.125 Zn'
_chemical_formula_weight         508.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           104
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      104
_symmetry_space_group_name_Hall  'P 4 -2n'
_symmetry_space_group_name_H-M   'P 4 n c'
_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            4
_cell_length_a                   14.5956(16)
_cell_length_b                   14.5956(16)
_cell_length_c                   12.8842(14)
_cell_measurement_reflns_used    5649
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.90
_cell_volume                     2744.7(5)
_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      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'STOE IPDS-I'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7131
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.6520
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             1045
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3019
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0541
_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^)+(0.1118P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                1901
_reflns_number_total             3019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300235s_si_002_8.cif
_cod_data_source_block           compound_5
_cod_database_code               4329345