<i>CrystalCMP</i>: an easy-to-use tool for fast comparison of molecular packing
Rohlíček, Jan; Skořepová, Eliška; Babor, Martin; Čejka, Jan; Journal of Applied Crystallography 49 (2016) 2172–2183; doi:10.1107/S1600576716016058

data_2300624
_publ_section_title
;
 <i>CrystalCMP</i>: an easy-to-use tool for fast comparison of molecular
 packing
;
_journal_coeditor_code           KC5042
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              2172
_journal_page_last               2183
_journal_paper_doi               10.1107/S1600576716016058
_journal_volume                  49
_journal_year                    2016
_chemical_formula_moiety         'C25 H30 N O3, C7 H7 N O2, Cl, H2O'
_chemical_formula_sum            'C32 H39 Cl N2 O6'
_chemical_formula_weight         583.1
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.210(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6771(2)
_cell_length_b                   29.1114(4)
_cell_length_c                   9.36146(16)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      80
_cell_measurement_theta_min      4
_cell_volume                     3005.11(9)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.506
_exptl_crystal_density_diffrn    1.2889
_exptl_crystal_F_000             1232
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        79.992
_pd_meas_2theta_range_min        4.007
_pd_meas_number_of_points        5788
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        79.992
_pd_proc_2theta_range_min        4.007
_pd_proc_ls_background_function  '30 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0275
_pd_proc_ls_prof_wR_expected     0.0124
_pd_proc_ls_prof_wR_factor       0.0372
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.47
_refine_ls_goodness_of_fit_all   2.99
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    192
_refine_ls_number_parameters     164
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.0550
_refine_ls_shift/su_mean         0.0056
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0686
_refine_ls_wR_factor_gt          0.0686
_cod_data_source_file            kc5042sup1.cif
_cod_data_source_block           TCL_AB
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_cell_volume        3005.11(10)
_cod_original_formula_sum        'C32 H39 Cl1 N2 O6'
_cod_database_code               2300624
_cod_database_fobs_code          2300624