Exploiting polymorphism in second sphere coordination: thermal transformation, NLO properties and selective mechanochemical synthesis
Yu, Hai-Bin; Li, Hai-Tao; Zhang, Peng; Famulari, Antonino; Guo, Fang; Bargigia, Ilaria; Martí-Rujas, Javier; CrystEngComm 18 (2016) 2408–; doi:10.1039/C6CE00366D

data_7224553
_publ_section_title
;
 Exploiting polymorphism in second sphere coordination: thermal
 transformation, NLO properties and selective mechanochemical synthesis
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2408
_journal_paper_doi               10.1039/C6CE00366D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C34 H39 Cl4 Fe N2'
_chemical_formula_weight         673.32
_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
;
2016-02-10 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.291(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.844(5)
_cell_length_b                   18.268(8)
_cell_length_c                   16.340(7)
_cell_measurement_reflns_used    4081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      2.56
_cell_volume                     3441(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21298
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         1.767
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.774
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1404
_refine_diff_density_max         2.000
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.1078
_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^)+(0.1941P)^2^+7.2337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3086
_refine_ls_wR_factor_ref         0.3658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4008
_reflns_number_total             7920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00366d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7224553--7224555.cif.'
_cod_database_code               7224553
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              92327