Crystal structure of aqua(1-(2-pyridyl)ethanone oxime-κ2 N,N′)(1-(2-pyridyl)ethanone oximato-κ2 N,N′) nitrate monohydrate, C14H19N5O7Cu
Zuo, Jian; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 579–581; doi:10.1515/ncrs-2017-0336

data_8106221
_publ_section_title
;
 Crystal structure of aqua(1-(2-pyridyl)ethanone oxime-\k2
 N,N&#x2032;)(1-(2-pyridyl)ethanone oximato-\k2 N,N&#x2032;) nitrate
 monohydrate, C14H19N5O7Cu
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              579
_journal_page_last               581
_journal_paper_doi               10.1515/ncrs-2017-0336
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C14 H19 Cu N5 O7'
_chemical_formula_weight         432.88
_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                101.035(3)
_cell_angle_beta                 100.538(2)
_cell_angle_gamma                101.708(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8164(15)
_cell_length_b                   11.4831(17)
_cell_length_c                   15.423(2)
_cell_measurement_reflns_used    3232
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.608
_cell_measurement_theta_min      2.359
_cell_volume                     1791.4(4)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0213
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9414
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.864
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SMART APEX2, Bruker AXS Inc., Version 1.22
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.370
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0489P)^2^+1.0408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4364
_reflns_number_total             6232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0336_suppl.cif
_cod_data_source_block           b
_cod_original_cell_volume        1791.5(4)
_cod_database_code               8106221
_shelx_estimated_absorpt_t_min   0.575
_shelx_estimated_absorpt_t_max   0.651
_shelx_res_checksum              87053
_shelx_hkl_checksum              58092