Six new coordination polymers constructed by 3-carboxyl-5-oxycarboxymethylpyridinio-1-carboxylate: Crystal structures, topologies, photoluminescent and magnetic properties
Yuan, Hong-Yan; Han, Min-Min; Jiang, Xian-Rong; Jiang, Zhan-Guo; Feng, Yun-Long; Journal of Solid State Chemistry 202 (2013) 191–199; doi:10.1016/j.jssc.2013.03.035

data_1562630
_publ_section_title
;
 Six new coordination polymers constructed by
 3-carboxyl-5-oxycarboxymethylpyridinio-1-carboxylate: Crystal structures,
 topologies, photoluminescent and magnetic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              191
_journal_page_last               199
_journal_paper_doi               10.1016/j.jssc.2013.03.035
_journal_volume                  202
_journal_year                    2013
_chemical_formula_moiety         'C10 H9 Cd N O8 '
_chemical_formula_sum            'C10 H9 Cd N O8'
_chemical_formula_weight         383.58
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                113.736(5)
_cell_angle_beta                 93.412(6)
_cell_angle_gamma                91.569(6)
_cell_formula_units_Z            2
_cell_length_a                   4.9806(6)
_cell_length_b                   11.0207(13)
_cell_length_c                   11.8300(15)
_cell_measurement_reflns_used    7560
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      1.89
_cell_volume                     592.43(13)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9446
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  .886
_exptl_absorpt_correction_T_min  .629
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          .251
_exptl_crystal_size_mid          .229
_exptl_crystal_size_min          .064
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_gt           0.0168
_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^)+(0.0258P)^2^+0.3160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                2598
_reflns_number_total             2703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-202-191.CIF
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        592.43(12)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562630
_refine_ls_r_factor_ref          0.0178