Anion-dependent formation of four coordination polymers based on N,N′-di(3-pyridine) oxamide (DPOM): Crystal structures and luminescence
Deng, Ji-Hua; Wen, Ya-Qiong; Luo, Xu-Zhong; Zhong, Di-Chang; Journal of Solid State Chemistry 253 (2017) 231–237; doi:10.1016/j.jssc.2017.06.001

data_1560406
_publ_section_title
;
 Anion-dependent formation of four coordination polymers based on
 N,N&#x2032;-di(3-pyridine) oxamide (DPOM): Crystal structures and
 luminescence
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              231
_journal_page_last               237
_journal_paper_doi               10.1016/j.jssc.2017.06.001
_journal_volume                  253
_journal_year                    2017
_chemical_formula_sum            'C36 H30 Cd2 N16 O18'
_chemical_formula_weight         1199.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 120.778(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.624(4)
_cell_length_b                   13.183(6)
_cell_length_c                   15.184(6)
_cell_measurement_reflns_used    1220
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      1.88
_cell_volume                     2171.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16421
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.878
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.8466
_exptl_absorpt_correction_T_min  0.7525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         7.038
_refine_diff_density_min         -2.542
_refine_diff_density_rms         0.297
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.435
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.435
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3295
_refine_ls_wR_factor_ref         0.3381
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2874
_reflns_number_total             3767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc2.cif
_cod_data_source_block           2
_cod_depositor_comments
;

2022-11-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H60 Cd4 N32 O36'
_cod_original_formula_weight         2399.12
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560406
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.847
_shelxl_version_number           2014-3
_shelx_res_checksum              27419
_shelx_hkl_checksum
'61229 -------------------------------------------'