A rare `mesh of trees' (mot) net: poly[aquahemi[μ~4~-1,6-bis(1,2,4-triazol-1-yl)hexane](μ~2~-5-nitroisophthalato)cadmium(II)]
Li, Jing; Wu, Ren-Tao; Li, Hong-Bo; Acta Crystallographica Section C 67 (2011) m284–m286; doi:10.1107/S0108270111021871

data_2018178
_publ_section_title
;
 A rare `mesh of trees' (mot) net:
 poly[aquahemi[\m~4~-1,6-bis(1,2,4-triazol-1-yl)hexane](\m~2~-5-nitroisophthalato)cadmium(II)]
;
_journal_coeditor_code           GA3165
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m284
_journal_page_last               m286
_journal_paper_doi               10.1107/S0108270111021871
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C8 H3 N O6) (C5 H8 N3)0.5 (H2 O)]'
_chemical_formula_moiety         'C13 H13 Cd N4 O7'
_chemical_formula_sum            'C13 H13 Cd N4 O7'
_chemical_formula_weight         449.67
_chemical_name_systematic
;
poly[aquahemi[\m~4~-1,6-bis(1,2,4-
triazol-1-yl)hexane](\m~2~-5-nitroisophthalato)cadmium(II)]
;
_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                 90.644(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.292(2)
_cell_length_b                   11.250(3)
_cell_length_c                   13.339(3)
_cell_measurement_reflns_used    5181
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.400
_cell_measurement_theta_min      2.368
_cell_volume                     1544.4(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\w 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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13260
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.935
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                2898
_reflns_number_total             3547
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3165.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018178