Observation of bending, cracking and jumping phenomena on cooling and heating of tetrahydrate berberine chloride crystals
Singh, Manjeet; Bhandary, Subhrajyoti; Bhowal, Rohit; Chopra, Deepak; CrystEngComm 20 (2018) 2253–; doi:10.1039/C8CE00114F

data_7230337
_publ_section_title
;
 Observation of bending, cracking and jumping phenomena on cooling and
 heating of tetrahydrate berberine chloride crystals
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2253
_journal_paper_doi               10.1039/C8CE00114F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C20 H22 Cl N O6'
_chemical_formula_weight         407.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.695(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.449(7)
_cell_length_b                   7.0744(17)
_cell_length_c                   21.677(6)
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_cell_measurement_temperature    110(2)
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_cell_measurement_theta_min      3.02
_cell_volume                     3727.1(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_unetI/netI     0.1479
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13186
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.999
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetontrile'
_exptl_crystal_size_max          0.380
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_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.356
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_refine_ls_R_factor_gt           0.0668
_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^)+(0.0438P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1742
_reflns_number_total             3291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00114f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7230336--7230337.cif.'
_cod_original_cell_volume        3727.1(16)
_cod_database_code               7230337
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              92407