Crystal structure of two-dimensional coordination polymer poly-[μ2-azido-aqua-(μ2-pyrazine-2-carboxylato-κ3 O,N:N′)nickel(II)], C5H5N5O3Ni
Youzhu, Yu; Yuhua, Guo; Liguo, Yang; Yongsheng, Niu; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1163–1164; doi:10.1515/ncrs-2016-0101

data_8107131
_publ_section_title
;
 Crystal structure of two-dimensional coordination polymer
 poly-[\m2-azido-aqua-(\m2-pyrazine-2-carboxylato-\k3
 O,N:N&#x2032;)nickel(II)], C5H5N5O3Ni
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1163
_journal_page_last               1164
_journal_paper_doi               10.1515/ncrs-2016-0101
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C5 H5 N5 Ni O3'
_chemical_formula_weight         241.85
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 104.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5804(17)
_cell_length_b                   13.790(3)
_cell_length_c                   13.969(3)
_cell_measurement_reflns_used    3695
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      2.865
_cell_volume                     1601.2(6)
_computing_cell_refinement       'Bruker SAINT [5]'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT [5]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 [6]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4182
_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         25.998
_diffrn_reflns_theta_min         2.861
_exptl_absorpt_coefficient_mu    2.411
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00049(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1563
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+2.1899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0550
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1510
_reflns_number_total             1563
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0101_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8107131
_shelx_estimated_absorpt_t_min   0.532
_shelx_estimated_absorpt_t_max   0.644
_shelx_res_checksum              72735
_shelx_hkl_checksum              12547