#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:02:30 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177743 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/40/7224044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7224044
loop_
_publ_author_name
'Liu, Xiaolong'
'Wang, Guangqiang'
'Dang, Yangyang'
'Zhang, Shaojun'
'Tian, Hanlin'
'Ren, Yan'
'Tao, Xutang'
_publ_section_title
;
 A new potential nonlinear optical hybrid semi-organic crystal of
 ZnMnCl4(TPPO)4with attractive physical properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1818
_journal_paper_doi               10.1039/C5CE02002F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C72 H60 Cl4 Mn O4 P4 Zn'
_chemical_formula_weight         1375.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-26 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7414(14)
_cell_length_b                   32.981(2)
_cell_length_c                   9.7539(7)
_cell_measurement_reflns_used    3570
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.32
_cell_volume                     6672.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9887
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_correction_T_min  0.8827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.063(11)
_refine_ls_extinction_coef       0.00138(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3570
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0325P)²+3.0996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                3463
_reflns_number_total             3570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02002f2.cif
_cod_data_source_block           x1
_cod_depositor_comments
'Adding full bibliography for 7224044--7224045.cif.'
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7224044
_audit_block_doi                 10.5517/cc14gy6r
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.5000 0.0000 0.59190(3) 0.02787(9) Uani 0.50 2 d SP
Mn1 Mn 0.5000 0.0000 0.59190(3) 0.02787(9) Uani 0.50 2 d SP
P2 P 0.41613(2) 0.070260(14) 0.77196(5) 0.03694(12) Uani 1 1 d .
O1 O 0.46364(7) 0.03854(5) 0.72698(18) 0.0506(4) Uani 1 1 d .
Cl1 Cl 0.57582(3) 0.03105(2) 0.47228(7) 0.06468(18) Uani 1 1 d .
C1 C 0.42378(10) 0.11591(6) 0.6728(2) 0.0433(4) Uani 1 1 d .
C2 C 0.48211(12) 0.12414(7) 0.6084(3) 0.0539(5) Uani 1 1 d .
H2 H 0.5170 0.1067 0.6195 0.065 Uiso 1 1 calc R
C3 C 0.48791(15) 0.15850(9) 0.5277(3) 0.0658(7) Uani 1 1 d .
H3 H 0.5270 0.1641 0.4848 0.079 Uiso 1 1 calc R
C4 C 0.43710(17) 0.18433(8) 0.5101(3) 0.0678(8) Uani 1 1 d .
H4 H 0.4415 0.2069 0.4539 0.081 Uiso 1 1 calc R
C5 C 0.37967(15) 0.17711(8) 0.5751(4) 0.0714(8) Uani 1 1 d .
H5 H 0.3456 0.1952 0.5650 0.086 Uiso 1 1 calc R
C6 C 0.37232(12) 0.14262(7) 0.6563(3) 0.0593(6) Uani 1 1 d .
H6 H 0.3332 0.1375 0.6994 0.071 Uiso 1 1 calc R
C7 C 0.33354(10) 0.05460(6) 0.7556(2) 0.0401(4) Uani 1 1 d .
C8 C 0.30696(12) 0.05091(8) 0.6261(2) 0.0527(5) Uani 1 1 d .
H8 H 0.3319 0.0564 0.5491 0.063 Uiso 1 1 calc R
C9 C 0.24300(12) 0.03906(8) 0.6108(3) 0.0608(6) Uani 1 1 d .
H9 H 0.2250 0.0373 0.5237 0.073 Uiso 1 1 calc R
C10 C 0.20650(12) 0.03000(8) 0.7238(4) 0.0643(7) Uani 1 1 d .
H10 H 0.1638 0.0219 0.7133 0.077 Uiso 1 1 calc R
C11 C 0.23267(13) 0.03283(9) 0.8516(4) 0.0704(7) Uani 1 1 d .
H11 H 0.2078 0.0264 0.9279 0.084 Uiso 1 1 calc R
C12 C 0.29629(12) 0.04529(8) 0.8689(3) 0.0576(6) Uani 1 1 d .
H12 H 0.3137 0.0473 0.9565 0.069 Uiso 1 1 calc R
C13 C 0.42991(10) 0.08116(6) 0.9503(2) 0.0443(4) Uani 1 1 d .
C14 C 0.40597(16) 0.11482(8) 1.0155(3) 0.0675(7) Uani 1 1 d .
H14 H 0.3833 0.1342 0.9659 0.081 Uiso 1 1 calc R
C15 C 0.4155(2) 0.11993(10) 1.1550(4) 0.0847(10) Uani 1 1 d .
H15 H 0.3999 0.1431 1.1980 0.102 Uiso 1 1 calc R
C16 C 0.4466(2) 0.09214(12) 1.2283(4) 0.0963(12) Uani 1 1 d .
H16 H 0.4523 0.0958 1.3220 0.116 Uiso 1 1 calc R
C17 C 0.4700(3) 0.05833(14) 1.1663(5) 0.130(2) Uani 1 1 d .
H17 H 0.4898 0.0383 1.2186 0.156 Uiso 1 1 calc R
C18 C 0.4645(2) 0.05344(10) 1.0255(4) 0.0967(14) Uani 1 1 d .
H18 H 0.4841 0.0315 0.9822 0.116 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O1 96.56(10) . 2_655
O1 Zn1 Cl1 112.20(5) . 2_655
O1 Zn1 Cl1 108.96(5) 2_655 2_655
O1 Zn1 Cl1 108.96(5) . .
O1 Zn1 Cl1 112.20(5) 2_655 .
Cl1 Zn1 Cl1 116.26(4) 2_655 .
O1 P2 C7 113.54(9) . .
O1 P2 C1 111.61(10) . .
C7 P2 C1 106.09(10) . .
O1 P2 C13 108.50(10) . .
C7 P2 C13 107.14(10) . .
C1 P2 C13 109.83(10) . .
P2 O1 Zn1 153.00(11) . .
C2 C1 C6 119.4(2) . .
C2 C1 P2 118.93(18) . .
C6 C1 P2 121.62(18) . .
C3 C2 C1 119.5(3) . .
C4 C3 C2 121.0(3) . .
C3 C4 C5 120.3(2) . .
C4 C5 C6 120.0(3) . .
C1 C6 C5 119.8(3) . .
C12 C7 C8 119.2(2) . .
C12 C7 P2 121.71(18) . .
C8 C7 P2 119.10(17) . .
C7 C8 C9 120.2(2) . .
C10 C9 C8 120.1(3) . .
C11 C10 C9 120.0(2) . .
C10 C11 C12 120.6(3) . .
C7 C12 C11 119.9(3) . .
C14 C13 C18 118.7(3) . .
C14 C13 P2 123.5(2) . .
C18 C13 P2 117.8(2) . .
C13 C14 C15 120.1(3) . .
C16 C15 C14 120.9(3) . .
C15 C16 C17 120.0(3) . .
C16 C17 C18 120.4(4) . .
C13 C18 C17 119.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9799(15) .
Zn1 O1 1.9799(15) 2_655
Zn1 Cl1 2.2098(6) 2_655
Zn1 Cl1 2.2098(6) .
P2 O1 1.5027(15) .
P2 C7 1.796(2) .
P2 C1 1.797(2) .
P2 C13 1.799(2) .
C1 C2 1.390(3) .
C1 C6 1.393(3) .
C2 C3 1.385(4) .
C3 C4 1.366(4) .
C4 C5 1.370(5) .
C5 C6 1.395(3) .
C7 C12 1.383(3) .
C7 C8 1.383(3) .
C8 C9 1.391(3) .
C9 C10 1.370(4) .
C10 C11 1.363(5) .
C11 C12 1.392(4) .
C13 C14 1.372(3) .
C13 C18 1.374(4) .
C14 C15 1.385(4) .
C15 C16 1.329(5) .
C16 C17 1.358(6) .
C17 C18 1.388(5) .
