The crystal structure of poly[bis(μ 4-2,3-pyridinedicarboxylato)-(μ 2-oxalyl dihydrazide)-dicadmium(II) dihydrate], C16H16O12N6Cd2
Ran, Jingwen; Pei, Jun; Du, Zhiwei; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1087–1089; doi:10.1515/ncrs-2020-0180

data_8105385
_publ_section_title
;
 The crystal structure of poly[bis(\m 4-2,3-pyridinedicarboxylato)-(\m
 2-oxalyl dihydrazide)-dicadmium(II) dihydrate], C16H16O12N6Cd2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1087
_journal_page_last               1089
_journal_paper_doi               10.1515/ncrs-2020-0180
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C8 H6 Cd N3 O5, H2 O'
_chemical_formula_sum            'C8 H8 Cd N3 O6'
_chemical_formula_weight         354.57
_chemical_name_systematic
;
<i>catena</i>-[bis(<i>\m</i>~4~-2,
3-pyridinedicarboxylato)-(<i>\m</i>~2~-- oxalyl dihydrazide)-di-cadmium(II)
dihydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.4010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9709(2)
_cell_length_b                   7.1597(2)
_cell_length_c                   15.4572(4)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.91
_cell_volume                     1047.05(5)
_computing_cell_refinement       'Bruker SMART [1]'
_computing_data_collection       'Bruker SMART [1]'
_computing_data_reduction        'Bruker SAINT [1]'
_computing_molecular_graphics    'Diamond 4.0 [4]'
_computing_publication_material  'Bruker SHELXTL [3]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014) [3]'
_computing_structure_solution    'Bruker SHELXTL [2]'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 16.2713
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.907
_diffrn_source                   'Mo X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35.
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_description       cubic
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0191
_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
'w=1/[\s^2^(Fo^2^)+(0.0128P)^2^+1.0727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0401
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2425
_reflns_number_total             2602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0180_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8105385
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.398
_shelx_estimated_absorpt_t_max   0.932