Template-directed synthesis of three new open-framework metal(ii) oxalates using Co(iii) complex as template
Pan, Qinhe; Chen, Qiang; Song, Wei-Chao; Hu, Tong-Liang; Bu, Xian-He; CrystEngComm 12 (2010) 4198–; doi:10.1039/c002658a

data_7212608
_publ_section_title
;
 Template-directed synthesis of three new open-framework metal(ii)
 oxalates using Co(iii) complex as template
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4198
_journal_paper_doi               10.1039/c002658a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C15 H35 Cd2 Co N6 O19.5'
_chemical_formula_weight         895.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 90.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.955(3)
_cell_length_b                   9.5430(19)
_cell_length_c                   18.549(4)
_cell_measurement_reflns_used    22091
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.1
_cell_volume                     3001.3(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    DirectMethod
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       multi-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  0.1289
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24586
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0823
_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^)+(0.0429P)^2^+9.7260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                3582
_reflns_number_total             5288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002658a.txt
_cod_data_source_block           Cd-3
_cod_original_cell_volume        3001.2(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C15 H35 Cd2 Co N6 O19.50'
_cod_database_code               7212608