Polymorphism and solvates of 1-acetyl-3-(phenyl)-5-(1-pyrenyl)pyrazoline: the structures, thermal and optical-physical properties
Feng, Qi; Wang, Jiali; Ding, Shiyuan; Chen, Yang; Diao, Guowang; Zhu, Pingting; CrystEngComm 20 (2018) 661–; doi:10.1039/C7CE01990D

data_7229890
_publ_section_title
;
 Polymorphism and solvates of 1-acetyl-3-(phenyl)-5-(1-pyrenyl)pyrazoline:
 the structures, thermal and optical-physical properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              661
_journal_paper_doi               10.1039/C7CE01990D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C27 H20 N2 O'
_chemical_formula_weight         388.45
_chemical_name_systematic
;         
1-acetyl-3-(phenyl)-5-(1-pyrenyl) pyrazoline
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-19 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.437(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.3054(9)
_cell_length_b                   28.633(3)
_cell_length_c                   15.6531(16)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.52
_cell_volume                     4056.5(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46800
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.250
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.4881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4464
_reflns_number_total             9272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01990d2.cif
_cod_data_source_block           fq3_a
_cod_depositor_comments
;

2018-03-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 7229888--7229890.cif.
;
_cod_original_formula_sum        'C108 H80 N8 O4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1553.80
_cod_database_code               7229890
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              30315