Crystal structure of catena-poly[diaqua-bis(di(N 2,N 6-dihydroxypyridine-2,6-dicarboxamide))potassium(I)]tetrahydrate, C14H25N6O14K
Zuo, Jian; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 445–446; doi:10.1515/ncrs-2017-0338

data_8106177
_publ_section_title
;
 Crystal structure of catena-poly[diaqua-bis(di(N 2,N
 6-dihydroxypyridine-2,6-dicarboxamide))potassium(I)]tetrahydrate,
 C14H25N6O14K
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              445
_journal_page_last               446
_journal_paper_doi               10.1515/ncrs-2017-0338
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C14 H25 K N6 O14'
_chemical_formula_weight         540.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                69.822(2)
_cell_angle_beta                 87.225(2)
_cell_angle_gamma                85.559(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9630(15)
_cell_length_b                   9.2770(17)
_cell_length_c                   9.6100(18)
_cell_measurement_reflns_used    1594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.868
_cell_measurement_theta_min      2.640
_cell_volume                     580.8(2)
_computing_cell_refinement       'Bruker SAINT[9]'
_computing_data_collection       'Bruker APEX2[9]'
_computing_data_reduction        'Bruker SAINT[9]'
_computing_molecular_graphics    'SHELXTL-2014/7 (Sheldrick, 2014)[10,11]'
_computing_publication_material  'SHELXTL-2014/7 (Sheldrick, 2014)[10,11]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)[10,11]'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)[10,11]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0129
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2977
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.258
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SMART APEX2, Bruker AXS Inc., Version 1.22
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.1195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1598
_reflns_number_total             2006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0338_suppl.cif
_cod_data_source_block           b
_cod_database_code               8106177
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              79416
_shelx_hkl_checksum              81914