Organically-Templated Inorganic-Organic Hybrid Metal (Zn and Cd) Sulphite-Oxalates with Layered and Three-Dimensional Structures
Behera, Jogendra Nath; Tiwari, Ranjay K.; Kumar, Jitendra; Dalton Trans.  (2017) –; doi:10.1039/C7DT03073H

data_7044512
_publ_section_title
;
 Organically-Templated Inorganic-Organic Hybrid Metal (Zn and Cd)
 Sulphite-Oxalates with Layered and Three-Dimensional Structures
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03073H
_journal_year                    2017
_chemical_formula_moiety         'C6  H16  Cd2  N2  O12  S2'
_chemical_formula_sum            'C6 H16 Cd2 N2 O12 S2'
_chemical_formula_weight         597.13
_chemical_name_systematic        'Cadmium Sulfite-Oxalate Piperazine'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-09 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                86.119(2)
_cell_angle_beta                 87.147(3)
_cell_angle_gamma                71.784(2)
_cell_formula_units_Z            2
_cell_length_a                   6.2237(2)
_cell_length_b                   8.0397(3)
_cell_length_c                   16.7299(6)
_cell_measurement_reflns_used    5024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.67
_cell_volume                     792.97(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15470
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_min         2.671
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_recrystallization_method heating
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.259
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4824
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.5244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4094
_reflns_number_total             4824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03073h3.cif
_cod_data_source_block           shelx
_cod_database_code               7044512
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              7284