Syntheses and Crystal Structures of Two Cadmium Methanetetrabenzoates Featured by Open Framework and Infinite Layers
Harms, Sven; Köferstein, Roberto; Görls, Helmar; Robl, Christian; Zeitschrift für anorganische und allgemeine Chemie 645 (2019) 912–; doi:10.1002/zaac.201900089

data_1558112
_publ_section_title
;
 Syntheses and Crystal Structures of Two Cadmium Methanetetrabenzoates
 Featured by Open Framework and Infinite Layers
;
_journal_issue                   14
_journal_name_full
'Zeitschrift f\"ur anorganische und allgemeine Chemie'
_journal_page_first              912
_journal_paper_doi               10.1002/zaac.201900089
_journal_volume                  645
_journal_year                    2019
_chemical_formula_moiety         'C49 H32 Cd2 N4 O8, 3.5(C3 H7 N O)'
_chemical_formula_sum            'C59.5 H56.5 Cd2 N7.5 O11.5'
_chemical_formula_weight         1285.42
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.831(2)
_cell_angle_beta                 88.351(2)
_cell_angle_gamma                68.261(1)
_cell_formula_units_Z            2
_cell_length_a                   12.2484(4)
_cell_length_b                   14.1885(5)
_cell_length_c                   20.3349(4)
_cell_measurement_reflns_used    20389
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.09
_cell_volume                     3273.91(17)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20389
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            colopurless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.076
_refine_diff_density_max         5.869
_refine_diff_density_min         -2.312
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         14138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+28.7307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2408
_refine_ls_wR_factor_ref         0.2633
_reflns_number_gt                10541
_reflns_number_total             14138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            FO3420_NEU.cif
_cod_data_source_block           FO3420
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C59.50 H56.50 Cd2 N7.50 O11.50'
_cod_database_code               1558112