Solvent-induced single-crystal-to-single-crystal transformation and tunable magnetic properties of 1D azido-Cu(ii) chains with a carboxylate bridge.
Liu, Xiangyu; Ma, Xiufang; Yang, Jinhui; Luo, Shuchang; Wang, Zheng; Ferrando-Soria, Jesús; Ma, Yulong; Shi, Quan; Pardo, Emilio; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11268–11277; doi:10.1039/c9dt02031d

data_7700346
_publ_section_title
;
 Solvent-induced single-crystal-to-single-crystal transformation and
 tunable magnetic properties of 1D azido-Cu(ii) chains with a carboxylate
 bridge.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11268
_journal_page_last               11277
_journal_paper_doi               10.1039/c9dt02031d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C8 H8 Cu N6 O3'
_chemical_formula_sum            'C8 H8 Cu N6 O3'
_chemical_formula_weight         299.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-06-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-10 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                106.52(2)
_cell_angle_beta                 95.63(2)
_cell_angle_gamma                90.35(2)
_cell_formula_units_Z            2
_cell_length_a                   6.409(8)
_cell_length_b                   7.557(10)
_cell_length_c                   13.189(17)
_cell_measurement_reflns_used    781
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.5174
_cell_measurement_theta_min      2.8134
_cell_volume                     609.1(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2890
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         1.619
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       flake
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.262
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2082
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0915
_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^)+(0.1161P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1236
_reflns_number_total             2082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02031d2.cif
_cod_data_source_block           xb7308_0m
_cod_depositor_comments
'Adding full bibliography for 7700345--7700347.cif.'
_cod_database_code               7700346
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.786
_shelx_estimated_absorpt_t_min   0.623
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N6) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 O3(H3)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C7(H7)
3.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_shelx_res_checksum              81213
_olex2_submission_special_instructions 'No special instructions were received'