Crystal structure of catena-poly[(μ 2-dicyanamido-κ 2 N:N′)-(μ 2-2-(pyridin-2-yl)ethan-1-olato-κ 3 N,O:O′)copper(II)], C9H8CuN4O
Xiangqing, Fang; Jiajia, Xu; Qi, Wu; Liguo, Yang; Ya, Li; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 193–194; doi:10.1515/ncrs-2017-0186

data_8106096
_publ_section_title
;
 Crystal structure of catena-poly[(\m 2-dicyanamido-\k 2 N:N&#x2032;)-(\m
 2-2-(pyridin-2-yl)ethan-1-olato-\k 3 N,O:O&#x2032;)copper(II)], C9H8CuN4O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              193
_journal_page_last               194
_journal_paper_doi               10.1515/ncrs-2017-0186
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C18 H16 Cu2 N8 O2'
_chemical_formula_weight         503.47
_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   geom
_cell_angle_alpha                109.201(2)
_cell_angle_beta                 106.6290(10)
_cell_angle_gamma                105.4100(10)
_cell_formula_units_Z            1
_cell_length_a                   7.6740(6)
_cell_length_b                   8.6401(8)
_cell_length_c                   8.8869(9)
_cell_measurement_reflns_used    991
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.563
_cell_measurement_theta_min      2.661
_cell_volume                     489.21(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0265
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2520
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.661
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_T_max  0.7623
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0516P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1351
_reflns_number_total             1710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0186_suppl.cif
_cod_data_source_block           1
_cod_database_code               8106096
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.762
_shelx_res_checksum              4102
_shelx_hkl_checksum              33762