Solvent-induced structural transformation and magnetic modulation in 1D copper(ii) polymers based on a semi-rigid ligand containing 4-amino-1,2,4-triazole
Wu, Xiang-Wen; Pan, Feng; Yin, Shi; Ge, Jing-Yuan; Jin, Guo-Xia; Wang, Peng; Ma, Jian-Ping; CrystEngComm 20 (2018) 3955–; doi:10.1039/C8CE00820E

data_7230868
_publ_section_title
;
 Solvent-induced structural transformation and magnetic modulation in 1D
 copper(ii) polymers based on a semi-rigid ligand containing
 4-amino-1,2,4-triazole
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3955
_journal_paper_doi               10.1039/C8CE00820E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C21 H24 Br2 Cu N7 O1.5 S'
_chemical_formula_weight         653.89
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-17 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7700(3)
_cell_length_b                   14.9616(4)
_cell_length_c                   20.7948(6)
_cell_measurement_reflns_used    3611
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.7940
_cell_measurement_theta_min      5.1640
_cell_volume                     2728.55(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6415
_diffrn_reflns_theta_full        70.94
_diffrn_reflns_theta_max         70.94
_diffrn_reflns_theta_min         3.64
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1.00
_diffrn_standards_interval_time  1.00
_diffrn_standards_number         6922
_exptl_absorpt_coefficient_mu    5.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+7.2316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                3257
_reflns_number_total             3364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00820e2.cif
_cod_data_source_block           exp_1609
_cod_depositor_comments
'Adding full bibliography for 7230867--7230871.cif.'
_cod_original_cell_volume        2728.55(13)
_cod_original_formula_sum        'C21 H24 Br2 Cu N7 O1.50 S'
_cod_database_code               7230868
_oxdiff_exptl_absorpt_empirical_full_min 0.627
_oxdiff_exptl_absorpt_empirical_full_max 1.598
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;