Three Zn(II)/Cd(II)/Mn(II) Coordination Polymers Based on a 2-Hydroxy-N-( 1H-tetrazol-5-yl) Benzamide Ligand: Structures, Magnetic and Photoluminescence Properties
Zou, Yang; Chen, Jing; Li, Yuan-Yuan; Li, Li; Liu, Jian-Lan; Ren, Xiaoming; RSC Adv.  (2015) –; doi:10.1039/C5RA14948G

data_7222117
_publ_section_title
;
 Three Zn(II)/Cd(II)/Mn(II) Coordination Polymers Based on a 2-Hydroxy-N-(
 1H-tetrazol-5-yl) Benzamide Ligand: Structures, Magnetic and
 Photoluminescence Properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA14948G
_journal_year                    2015
_chemical_formula_moiety         '0.5(C32 H24 Cd2 N20 O8)'
_chemical_formula_sum            'C16 H12 Cd N10 O4'
_chemical_formula_weight         520.76
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-08-30
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_audit_update_record
;
2015-08-30 deposited with the CCDC.
2015-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.091(9)
_cell_length_b                   14.402(7)
_cell_length_c                   7.062(3)
_cell_measurement_reflns_used    2376
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      1.93
_cell_volume                     2141.7(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6837
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.598
_diffrn_reflns_theta_min         1.934
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.8829
_exptl_absorpt_correction_T_min  0.8482
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0255P)^2^+2.9712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2376
_reflns_number_total             2667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra14948g2.cif
_cod_data_source_block           13-1-cc2
_cod_database_code               7222117
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.883
_shelx_estimated_absorpt_t_min   0.848
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C5(H5), C6(H6)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_shelx_res_checksum              4831
_olex2_submission_special_instructions 'No special instructions were received'