Design, screening, and properties of novel solvates of azoxystrobin based on isomorphism
Shi, Zhi-Ping; Ren, Guo-Bin; Qi, Ming-Hui; Li, Zhong; Xu, Xiaoyong; CrystEngComm  (2020) –; doi:10.1039/D0CE00204F

data_7240431
_publ_section_title
;
 Design, screening, and properties of novel solvates of azoxystrobin based
 on isomorphism
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00204F
_journal_year                    2020
_chemical_formula_sum            'C22.79 H18.58 Cl1.58 N3 O5'
_chemical_formula_weight         470.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-07 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.138(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.408(4)
_cell_length_b                   7.7207(14)
_cell_length_c                   24.595(5)
_cell_measurement_temperature    200(2)
_cell_volume                     2326.3(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14008
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        59.093
_diffrn_reflns_theta_max         59.093
_diffrn_reflns_theta_min         3.640
_exptl_absorpt_coefficient_mu    2.399
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             973
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3296
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0880
_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^)+(0.0529P)^2^+7.8828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2377
_reflns_number_total             3296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00204f2.cif
_cod_data_source_block           SC214_MJZ_5_16_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240431
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.418
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              25035