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_7229888
_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            'C112 H88 N8 O12'
_chemical_formula_weight         1737.90
_chemical_name_systematic
;         
1-acetyl-3-(phenyl)-5-(1-pyrenyl) pyrazoline-formic acid solvate
;
_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   mixed
_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                 99.823(2)
_cell_angle_gamma                90
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_cell_length_c                   18.5826(12)
_cell_measurement_reflns_used    5815
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.22
_cell_volume                     4306.8(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.926
_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     0.1094
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       needle
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0049(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.2024
_refine_ls_R_factor_gt           0.0884
_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^)+(0.1170P)^2^+1.7487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4132
_reflns_number_total             9175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01990d2.cif
_cod_data_source_block           Fq20170908_a
_cod_depositor_comments
'Adding full bibliography for 7229888--7229890.cif.'
_cod_database_code               7229888
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              38967