Crystal structure of catena-poly[(μ2-azido-κ2 N:N)(μ2-4-cyanobenzoato-κ2 O:O′)-(μ2-methanol-κ2 O:O)copper(II)], C9H8CuN4O3
Li, Dong; Deng, Ping-Ping; Wu, Li; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 791–792; doi:10.1515/ncrs-2019-0115

data_8105852
_publ_section_title
;
 Crystal structure of catena-poly[(\m2-azido-\k2
 N:N)(\m2-4-cyanobenzoato-\k2 O:O&#x2032;)-(\m2-methanol-\k2
 O:O)copper(II)], C9H8CuN4O3
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              791
_journal_page_last               792
_journal_paper_doi               10.1515/ncrs-2019-0115
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C9 H8 Cu N4 O3'
_chemical_formula_sum            'C9 H8 Cu N4 O3'
_chemical_formula_weight         283.73
_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                103.8910(10)
_cell_angle_beta                 94.8680(10)
_cell_angle_gamma                105.4530(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3568(4)
_cell_length_b                   8.8323(6)
_cell_length_c                   10.8584(7)
_cell_measurement_reflns_used    5662
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.3151
_cell_measurement_theta_min      2.9973
_cell_volume                     563.16(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_details
;
  1 omega  -37.00   82.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204    0.0000   60.0000 119

  2 omega   31.00   90.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204 -147.0000  131.0000 59

  3 omega  -72.00  -22.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0454  124.0000 -117.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0114368000
_diffrn_orient_matrix_UB_12      0.0252063000
_diffrn_orient_matrix_UB_13      -0.0229345000
_diffrn_orient_matrix_UB_21      0.0319703000
_diffrn_orient_matrix_UB_22      0.0108689000
_diffrn_orient_matrix_UB_23      0.0456335000
_diffrn_orient_matrix_UB_31      0.0256099000
_diffrn_orient_matrix_UB_32      -0.0022949000
_diffrn_orient_matrix_UB_33      -0.0355531000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0089
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3767
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.550
_diffrn_reflns_theta_min         1.957
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0393P)^2^+0.1234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0701
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2241
_reflns_number_total             2760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0115_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105852
_chemical_oxdiff_formula         'Cu C H O N S'
_chemical_oxdiff_usercomment     Jl10091503
_shelx_estimated_absorpt_t_max   0.698
_shelx_estimated_absorpt_t_min   0.613
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 N1, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C7(H7)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;