Trinuclear Copper(II) Bromide Complex [C3H5N3Br]2n[Cu3Br8]n. Structure, Magnetic Properties and DFT calculations.
Berezin, Alexey Sergeevich; Komarovskikh, Andrey; Syrokvashin, Mikhail M.; Sheven, Dmitry G.; Komarov, Vladislav; New Journal of Chemistry 43 (2019) 18203–18209; doi:10.1039/C9NJ04826J

data_7058954
_publ_section_title
;
 Trinuclear Copper(II) Bromide Complex [C3H5N3Br]2n[Cu3Br8]n. Structure,
 Magnetic Properties and DFT calculations.
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18203
_journal_page_last               18209
_journal_paper_doi               10.1039/C9NJ04826J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'Br8 Cu3, 2(C3 H5 Br N3)'
_chemical_formula_sum            'C6 H10 Br10 Cu3 N6'
_chemical_formula_weight         1155.92
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-17 deposited with the CCDC.    2019-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                67.660(3)
_cell_angle_beta                 89.706(4)
_cell_angle_gamma                86.172(4)
_cell_formula_units_Z            1
_cell_length_a                   3.9511(3)
_cell_length_b                   12.1653(10)
_cell_length_c                   12.6022(10)
_cell_measurement_reflns_used    2261
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.96
_cell_volume                     558.89(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6106
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.640
_diffrn_reflns_theta_min         1.814
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    20.708
_exptl_absorpt_correction_T_max  0.4322
_exptl_absorpt_correction_T_min  0.1797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1396 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.4158. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    3.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             525
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0471P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2523
_reflns_number_total             3146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04826j10.cif
_cod_data_source_block           cuoaecphbr
_cod_database_code               7058954
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.215
_shelx_estimated_absorpt_t_min   0.037
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_shelx_res_checksum              95469
_olex2_submission_special_instructions 'No special instructions were received'