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#$Date: 2021-10-18 12:46:45 +0300 (Mon, 18 Oct 2021) $
#$Revision: 270003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564982.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_1564982
loop_
_publ_author_name
'Lozan, Vasile'
'Makhloufi, Gamall'
'Druta, Vadim'
'Bourosh, Paulina'
'Kravtsov, Victor Ch.'
'Marangoci, Narcisa'
'Heering, Christian'
'Janiak, Christoph'
_publ_section_title
;
 Synthesis and structure of zinc(II) and cobalt(II) coordination polymers
 involving the elongated 2′,3′,5′,6′
 tetramethylterphenyl-4, 4″-dicarboxylate ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119500
_journal_paper_doi               10.1016/j.ica.2020.119500
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C30 H34 N2 O6 Zn'
_chemical_formula_sum            'C30 H34 N2 O6 Zn'
_chemical_formula_weight         583.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.639(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.472(2)
_cell_length_b                   6.9350(8)
_cell_length_c                   26.808(3)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.54
_cell_volume                     2835.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       'φ and/or ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.053
_diffrn_reflns_theta_min         1.541
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.7120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+6.3173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2698
_reflns_number_total             2803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            comp2_zinc_Lozan_V1_C2c.cif
_cod_data_source_block           zinc_Lozan_V1_C2c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564982
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.00534(4) 0.2500 0.02287(10) Uani 1 2 d S T P . .
O1 O 0.45618(10) 0.1842(2) 0.29527(5) 0.0335(3) Uani 1 1 d . . . . .
O2 O 0.43397(10) -0.0685(2) 0.34208(6) 0.0393(4) Uani 1 1 d . . . . .
O3 O 0.59488(10) -0.1755(2) 0.27775(6) 0.0438(4) Uani 1 1 d . . . . .
N1 N 0.64363(12) -0.4445(3) 0.31964(8) 0.0448(5) Uani 1 1 d . . . . .
C1 C 0.42920(11) 0.1049(3) 0.33279(6) 0.0245(4) Uani 1 1 d . . . . .
C2 C 0.39046(11) 0.2398(3) 0.36716(6) 0.0217(3) Uani 1 1 d . . . . .
C3 C 0.38659(12) 0.4377(3) 0.35835(7) 0.0268(4) Uani 1 1 d . . . . .
H3 H 0.4075 0.4881 0.3305 0.032 Uiso 1 1 calc R U . . .
C4 C 0.35191(12) 0.5602(3) 0.39073(7) 0.0274(4) Uani 1 1 d . . . . .
H4 H 0.3499 0.6921 0.3843 0.033 Uiso 1 1 calc R U . . .
C5 C 0.32006(11) 0.4888(2) 0.43267(7) 0.0215(4) Uani 1 1 d . . . . .
C6 C 0.32341(11) 0.2901(3) 0.44102(7) 0.0238(4) Uani 1 1 d . . . . .
H6 H 0.3019 0.2393 0.4686 0.029 Uiso 1 1 calc R U . . .
C7 C 0.35830(11) 0.1677(3) 0.40888(7) 0.0238(4) Uani 1 1 d . . . . .
H7 H 0.3603 0.0358 0.4152 0.029 Uiso 1 1 calc R U . . .
C8 C 0.28380(11) 0.6233(2) 0.46779(6) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.34060(11) 0.7447(2) 0.49977(6) 0.0212(3) Uani 1 1 d . . . . .
C10 C 0.30686(11) 0.8724(2) 0.53212(6) 0.0211(3) Uani 1 1 d . . . . .
C11 C 0.43886(11) 0.7365(3) 0.50081(8) 0.0318(4) Uani 1 1 d . . . . .
H11A H 0.4517 0.6442 0.4764 0.048 Uiso 1 1 calc R U . . .
H11B H 0.4675 0.6987 0.5339 0.048 Uiso 1 1 calc R U . . .
H11C H 0.4596 0.8613 0.4928 0.048 Uiso 1 1 calc R U . . .
C12 C 0.36825(13) 1.0006(3) 0.56746(8) 0.0320(4) Uani 1 1 d . . . . .
H12A H 0.3859 1.1078 0.5489 0.048 Uiso 1 1 calc R U . . .
H12B H 0.4191 0.9280 0.5821 0.048 Uiso 1 1 calc R U . . .
H12C H 0.3388 1.0472 0.5939 0.048 Uiso 1 1 calc R U . . .
C13 C 0.59359(14) -0.2902(3) 0.31254(8) 0.0401(5) Uani 1 1 d . . . . .
H13 H 0.5552 -0.2667 0.3351 0.048 Uiso 1 1 calc R U . . .
C14 C 0.70076(19) -0.5020(4) 0.28537(12) 0.0634(8) Uani 1 1 d . . . . .
H14A H 0.6751 -0.6083 0.2652 0.095 Uiso 1 1 calc R U . . .
H14B H 0.7564 -0.5404 0.3043 0.095 Uiso 1 1 calc R U . . .
H14C H 0.7090 -0.3957 0.2637 0.095 Uiso 1 1 calc R U . . .
C15 C 0.63784(19) -0.5712(5) 0.36214(13) 0.0712(9) Uani 1 1 d . . . . .
H15A H 0.5957 -0.5206 0.3812 0.107 Uiso 1 1 calc R U . . .
H15B H 0.6941 -0.5793 0.3835 0.107 Uiso 1 1 calc R U . . .
H15C H 0.6199 -0.6974 0.3498 0.107 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 '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 100.30(8) . 2_655
O1 Zn1 O3 119.08(7) . .
O1 Zn1 O3 109.04(6) 2_655 .
O1 Zn1 O3 109.04(6) . 2_655
O1 Zn1 O3 119.08(7) 2_655 2_655
O3 Zn1 O3 101.33(10) . 2_655
C1 O1 Zn1 114.43(12) . .
C13 O3 Zn1 126.19(15) . .
C13 N1 C14 123.0(2) . .
C13 N1 C15 119.5(2) . .
C14 N1 C15 117.4(2) . .
O2 C1 O1 124.41(17) . .
O2 C1 C2 120.06(16) . .
O1 C1 C2 115.53(16) . .
C7 C2 C3 118.67(16) . .
C7 C2 C1 120.07(16) . .
C3 C2 C1 121.26(16) . .
C4 C3 C2 120.57(17) . .
C3 C4 C5 120.97(17) . .
C4 C5 C6 118.18(16) . .
C4 C5 C8 120.43(15) . .
C6 C5 C8 121.39(16) . .
C7 C6 C5 120.93(16) . .
C6 C7 C2 120.68(16) . .
C9 C8 C10 120.71(16) . 7_566
C9 C8 C5 119.70(15) . .
C10 C8 C5 119.58(15) 7_566 .
C10 C9 C8 119.88(15) . .
C10 C9 C11 119.26(16) . .
C8 C9 C11 120.85(16) . .
C9 C10 C8 119.40(16) . 7_566
C9 C10 C12 119.96(15) . .
C8 C10 C12 120.62(16) 7_566 .
O3 C13 N1 123.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9354(13) .
Zn1 O1 1.9354(13) 2_655
Zn1 O3 1.9790(15) .
Zn1 O3 1.9790(15) 2_655
O1 C1 1.276(2) .
O2 C1 1.228(2) .
O3 C13 1.228(3) .
N1 C13 1.316(3) .
N1 C14 1.434(4) .
N1 C15 1.453(4) .
C1 C2 1.506(2) .
C2 C7 1.391(2) .
C2 C3 1.392(3) .
C3 C4 1.385(3) .
C4 C5 1.392(2) .
C5 C6 1.396(2) .
C5 C8 1.499(2) .
C6 C7 1.382(2) .
C8 C9 1.401(2) .
C8 C10 1.403(2) 7_566
C9 C10 1.400(2) .
C9 C11 1.517(2) .
C10 C8 1.403(2) 7_566
C10 C12 1.513(2) .
