H‒bond Supported Coordination Polymers of Transition Metal Sulfites with Different Dimensionalities
Behera, Jogendra Nath; Kumar, Jitendra; Tiwari, Ranjay K.; RSC Adv.  (2015) –; doi:10.1039/C5RA16223H

data_7222106
_publ_section_title
;
 H--bond Supported Coordination Polymers of Transition Metal Sulfites with
 Different Dimensionalities
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA16223H
_journal_year                    2015
_chemical_formula_sum            'C6 H18 N4 O9 S3 Zn3'
_chemical_formula_weight         582.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_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
_audit_update_record
;
2015-06-16 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                70.753(11)
_cell_angle_beta                 61.288(10)
_cell_angle_gamma                80.871(12)
_cell_formula_units_Z            2
_cell_length_a                   10.061(5)
_cell_length_b                   10.157(5)
_cell_length_c                   10.260(5)
_cell_measurement_temperature    296(2)
_cell_volume                     868.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3226
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    4.522
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0901P)^2^+0.0508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1972
_reflns_number_gt                1911
_reflns_number_total             3226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra16223h2.cif
_cod_data_source_block           try
_cod_original_cell_volume        868.1(7)
_cod_database_code               7222106