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_7230336
_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 H26 Cl N O8'
_chemical_formula_weight         443.87
_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   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-02-12 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                76.205(4)
_cell_angle_beta                 89.221(4)
_cell_angle_gamma                85.231(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8909(4)
_cell_length_b                   11.4787(6)
_cell_length_c                   13.1419(7)
_cell_measurement_reflns_used    1025
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.32
_cell_measurement_theta_min      2.70
_cell_volume                     1006.01(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(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  0.0840
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13968
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         1.833
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       Needle
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3562
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0951P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2267
_reflns_number_total             3562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00114f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7230336--7230337.cif.'
_cod_database_code               7230336
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              66624