#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:38:26 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/74/7057445.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_7057445
loop_
_publ_author_name
'Dutta, Basudeb'
'Dey, Arka'
'Naskar, Kaushik'
'Maity, Suvendu'
'Ahmed, Faruk'
'Islam, Sakhiul'
'Sinha, Chittaranjan'
'Ghosh, Prasanta'
'Ray, Partha Pratim'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Two isostructural linear coordination polymers: the size of the metal ion
 impacts the electrical conductivity
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10309
_journal_paper_doi               10.1039/C8NJ01109E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C30 H26 Cd N2 O6'
_chemical_formula_sum            'C30 H26 Cd N2 O6'
_chemical_formula_weight         622.93
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1yx2yw
_audit_creation_date             2018-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.5290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0651(3)
_cell_length_b                   33.3266(12)
_cell_length_c                   9.1584(3)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.59
_cell_volume                     2772.12(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21249
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.195
_diffrn_reflns_theta_min         2.751
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.156
_exptl_transmission_factor_max   0.862
_exptl_transmission_factor_min   0.762
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0256P)²+3.5615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2754
_reflns_number_total             3083
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj01109e2.cif
_cod_data_source_block           779ext_0m_a
_cod_depositor_comments
'Adding full bibliography for 7057445--7057446.cif.'
_cod_database_code               7057445
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: N1(0.5) C5(0.5) H5(0.5) C4(0.5) H4(0.5) C3(0.5) C2(0.5) H2(0.5)
 C1(0.5) H1(0.5) N2(0.5) C18(0.5) H18(0.5) C17(0.5) H17(0.5) C16(0.5) C15(0.5)
 H15(0.5) C14(0.5) H14(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C8(0.5) C13(0.5)
 H13(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5) C10(0.5) H10(0.5) C9(0.5) H9(0.5)
 C19(0.5) H19(0.5) C20(0.5) H20(0.5) C21(0.5) C26(0.5) H26(0.5) C25(0.5)
 H25(0.5) C24(0.5) H24(0.5) C23(0.5) H23(0.5) C22(0.5) H22(0.5)
3.a Rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C1(H1), C18(H18), C17(H17), C15(H15), C14(H14),
 C6(H6), C7(H7), C13(H13), C12(H12), C11(H11), C10(H10), C9(H9), C19(H19),
 C20(H20), C26(H26), C25(H25), C24(H24), C23(H23), C22(H22)
3.c Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), N2(C18,C17,C16,C15,C14), C8(C13,C12,C11,C10,C9), C21(C26,
 C25,C24,C23,C22)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cd1 Cd 0.500000 0.72599(2) 0.750000 0.03705(8) Uani 1 2 d S T P . .
O1 O 0.41230(18) 0.71885(5) 0.47446(19) 0.0487(4) Uani 1 1 d . . . . .
H1A H 0.484940 0.715708 0.445810 0.073 Uiso 1 1 d GR . . . .
H1B H 0.369781 0.741158 0.424110 0.073 Uiso 1 1 d GR . . . .
O3 O 0.30507(18) 0.69746(6) 0.9707(2) 0.0674(6) Uani 1 1 d . . . . .
C27 C 0.2261(2) 0.71029(7) 0.8358(3) 0.0425(5) Uani 1 1 d . . . . .
C28 C 0.0649(2) 0.70779(7) 0.7758(3) 0.0438(5) Uani 1 1 d . . . . .
O2 O 0.26702(16) 0.72662(5) 0.7370(2) 0.0486(4) Uani 1 1 d . . . A -1
N1 N 0.4953(10) 0.65611(6) 0.7363(11) 0.0481(14) Uani 0.5 1 d . . . A -1
C5 C 0.5882(7) 0.63198(12) 0.8630(8) 0.0471(14) Uani 0.5 1 d G . . A -1
H5 H 0.657799 0.643620 0.957205 0.057 Uiso 0.5 1 calc R . . A -1
C4 C 0.5769(4) 0.59045(11) 0.8489(3) 0.0531(16) Uani 0.5 1 d G . . A -1
H4 H 0.639024 0.574310 0.933717 0.064 Uiso 0.5 1 calc R . . A -1
C3 C 0.4728(4) 0.57306(7) 0.7081(3) 0.0437(14) Uani 0.5 1 d G . . A -1
C2 C 0.3800(5) 0.59719(15) 0.5814(4) 0.0571(16) Uani 0.5 1 d G . . A -1
H2 H 0.310349 0.585547 0.487190 0.069 Uiso 0.5 1 calc R . . A -1
C1 C 0.3912(8) 0.63871(14) 0.5955(9) 0.074(3) Uani 0.5 1 d G . . A -1
H1 H 0.329122 0.654857 0.510674 0.089 Uiso 0.5 1 calc R . . A -1
N2 N 0.5018(13) 0.79545(6) 0.7613(17) 0.0443(13) Uani 0.5 1 d . . . A -1
C18 C 0.4239(11) 0.81304(16) 0.8382(14) 0.066(2) Uani 0.5 1 d G . . A -1
H18 H 0.379095 0.797016 0.887300 0.079 Uiso 0.5 1 calc R . . A -1
C17 C 0.4129(7) 0.85457(17) 0.8419(8) 0.0523(16) Uani 0.5 1 d G . . A -1
H17 H 0.360792 0.866333 0.893378 0.063 Uiso 0.5 1 calc R . . A -1
C16 C 0.4799(6) 0.87851(7) 0.7685(7) 0.0431(14) Uani 0.5 1 d G . . A -1
C15 C 0.5578(5) 0.86093(13) 0.6916(6) 0.0536(16) Uani 0.5 1 d G . . A -1
H15 H 0.602583 0.876947 0.642492 0.064 Uiso 0.5 1 calc R . . A -1
C14 C 0.5688(9) 0.81940(14) 0.6879(12) 0.0418(15) Uani 0.5 1 d G . . A -1
H14 H 0.620888 0.807630 0.636412 0.050 Uiso 0.5 1 calc R . . A -1
C6 C 0.4605(6) 0.52855(17) 0.6855(7) 0.0559(13) Uani 0.5 1 d . . . A -1
H6 H 0.398119 0.519192 0.582944 0.067 Uiso 0.5 1 calc R . . A -1
C7 C 0.5290(8) 0.50156(16) 0.7958(6) 0.0564(15) Uani 0.5 1 d . . . A -1
H7 H 0.590950 0.511470 0.897513 0.068 Uiso 0.5 1 calc R . . A -1
C8 C 0.5212(13) 0.45720(10) 0.7807(9) 0.045(2) Uani 0.5 1 d . . . A -1
C13 C 0.6130(13) 0.4329(3) 0.9075(10) 0.064(2) Uani 0.5 1 d G . . A -1
H13 H 0.683791 0.444417 1.001204 0.077 Uiso 0.5 1 calc R . . A -1
C12 C 0.599(2) 0.3914(3) 0.894(2) 0.077(4) Uani 0.5 1 d G . . A -1
H12 H 0.660280 0.375167 0.978933 0.093 Uiso 0.5 1 calc R . . A -1
C11 C 0.493(3) 0.37422(9) 0.754(3) 0.076(3) Uani 0.5 1 d G . . A -1
H11 H 0.483604 0.346456 0.745066 0.091 Uiso 0.5 1 calc R . . A -1
C10 C 0.401(2) 0.3985(3) 0.627(2) 0.075(3) Uani 0.5 1 d G . . A -1
H10 H 0.330438 0.386995 0.533468 0.090 Uiso 0.5 1 calc R . . A -1
C9 C 0.4153(11) 0.4400(2) 0.6406(8) 0.056(2) Uani 0.5 1 d G . . A -1
H9 H 0.353946 0.456246 0.555735 0.068 Uiso 0.5 1 calc R . . A -1
C19 C 0.4651(7) 0.92328(18) 0.7776(7) 0.0585(13) Uani 0.5 1 d . . . A -1
H19 H 0.402980 0.932159 0.822242 0.070 Uiso 0.5 1 calc R . . A -1
C20 C 0.5290(7) 0.95108(18) 0.7304(8) 0.0577(15) Uani 0.5 1 d . . . A -1
H20 H 0.590866 0.942758 0.684598 0.069 Uiso 0.5 1 calc R . . A -1
C21 C 0.511(3) 0.99518(10) 0.744(4) 0.060(3) Uani 0.5 1 d . . . A -1
C26 C 0.409(3) 1.0107(2) 0.794(4) 0.080(3) Uani 0.5 1 d G . . A -1
H26 H 0.352219 0.993488 0.823299 0.096 Uiso 0.5 1 calc R . . A -1
C25 C 0.3931(16) 1.0520(3) 0.801(2) 0.078(3) Uani 0.5 1 d G . . A -1
H25 H 0.325136 1.062400 0.834268 0.094 Uiso 0.5 1 calc R . . A -1
C24 C 0.4785(16) 1.07776(11) 0.757(2) 0.058(3) Uani 0.5 1 d G . . A -1
H24 H 0.467649 1.105385 0.761305 0.069 Uiso 0.5 1 calc R . . A -1
C23 C 0.5801(14) 1.0622(2) 0.7066(19) 0.064(2) Uani 0.5 1 d G . . A -1
H23 H 0.637247 1.079457 0.677374 0.076 Uiso 0.5 1 calc R . . A -1
C22 C 0.596(3) 1.0209(2) 0.700(3) 0.067(3) Uani 0.5 1 d G . . A -1
H22 H 0.664331 1.010545 0.666404 0.081 Uiso 0.5 1 calc R . . A -1
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'
Cd Cd -0.8075 1.2024 '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'
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 Cd1 O1 168.12(8) . 2_656
O1 Cd1 N1 81.3(2) . .
O1 Cd1 N1 86.9(2) 2_656 .
O1 Cd1 N2 98.3(3) . .
O1 Cd1 N2 93.6(3) 2_656 .
O2 Cd1 O1 87.62(6) . 2_656
O2 Cd1 O1 92.49(6) . .
O2 Cd1 N1 90.6(2) . .
O2 Cd1 N2 88.9(2) . .
N2 Cd1 N1 179.3(4) . .
Cd1 O1 H1A 111.3 . .
Cd1 O1 H1B 110.9 . .
H1A O1 H1B 102.8 . .
O3 C27 C28 119.2(2) . .
O3 C27 O2 127.0(2) . .
O2 C27 C28 113.73(19) . .
C28 C28 C27 176.45(18) 2_556 .
C27 O2 Cd1 126.70(14) . .
C5 N1 Cd1 122.8(4) . .
C5 N1 C1 120.0 . .
C1 N1 Cd1 117.1(4) . .
N1 C5 H5 120.0 . .
C4 C5 N1 120.0 . .
C4 C5 H5 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 C6 121.8(3) . .
C2 C3 C6 118.2(3) . .
C3 C2 H2 120.0 . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
N1 C1 H1 120.0 . .
C2 C1 N1 120.0 . .
C2 C1 H1 120.0 . .
C18 N2 Cd1 116.6(4) . .
C18 N2 C14 120.0 . .
C14 N2 Cd1 123.2(4) . .
N2 C18 H18 120.0 . .
N2 C18 C17 120.0 . .
C17 C18 H18 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C17 C16 C19 117.5(4) . .
C15 C16 C17 120.0 . .
C15 C16 C19 122.5(4) . .
C16 C15 H15 120.0 . .
C16 C15 C14 120.0 . .
C14 C15 H15 120.0 . .
N2 C14 H14 120.0 . .
C15 C14 N2 120.0 . .
C15 C14 H14 120.0 . .
C3 C6 H6 116.9 . .
C7 C6 C3 126.2(4) . .
C7 C6 H6 116.9 . .
C6 C7 H7 115.7 . .
C6 C7 C8 128.7(5) . .
C8 C7 H7 115.7 . .
C13 C8 C7 120.9(5) . .
C13 C8 C9 120.0 . .
C9 C8 C7 119.1(5) . .
C8 C13 H13 120.0 . .
C12 C13 C8 120.0 . .
C12 C13 H13 120.0 . .
C13 C12 H12 120.0 . .
C13 C12 C11 120.0 . .
C11 C12 H12 120.0 . .
C12 C11 H11 120.0 . .
C12 C11 C10 120.0 . .
C10 C11 H11 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 H10 120.0 . .
C8 C9 H9 120.0 . .
C10 C9 C8 120.0 . .
C10 C9 H9 120.0 . .
C16 C19 H19 116.2 . .
C20 C19 C16 127.7(5) . .
C20 C19 H19 116.2 . .
C19 C20 H20 117.4 . .
C19 C20 C21 125.3(9) . .
C21 C20 H20 117.4 . .
C26 C21 C20 121.8(11) . .
C26 C21 C22 120.0 . .
C22 C21 C20 118.2(11) . .
C21 C26 H26 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 H26 120.0 . .
C26 C25 H25 120.0 . .
C26 C25 C24 120.0 . .
C24 C25 H25 120.0 . .
C25 C24 H24 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C24 C23 H23 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2987(16) .
Cd1 O1 2.2987(16) 2_656
Cd1 O2 2.2961(14) .
Cd1 N1 2.331(2) .
Cd1 N2 2.317(2) .
O1 H1A 0.8830 .
O1 H1B 0.8823 .
O3 C27 1.223(3) .
C27 C28 1.474(3) .
C27 O2 1.267(3) .
C28 C28 1.182(4) 2_556
N1 C5 1.3900 .
N1 C1 1.3900 .
C5 H5 0.9300 .
C5 C4 1.3900 .
C4 H4 0.9300 .
C4 C3 1.3900 .
C3 C2 1.3900 .
C3 C6 1.496(6) .
C2 H2 0.9300 .
C2 C1 1.3900 .
C1 H1 0.9300 .
N2 C18 1.3900 .
N2 C14 1.3900 .
C18 H18 0.9300 .
C18 C17 1.3900 .
C17 H17 0.9300 .
C17 C16 1.3900 .
C16 C15 1.3900 .
C16 C19 1.505(6) .
C15 H15 0.9300 .
C15 C14 1.3900 .
C14 H14 0.9300 .
C6 H6 0.9300 .
C6 C7 1.306(6) .
C7 H7 0.9300 .
C7 C8 1.484(6) .
C8 C13 1.3900 .
C8 C9 1.3900 .
C13 H13 0.9300 .
C13 C12 1.3900 .
C12 H12 0.9300 .
C12 C11 1.3900 .
C11 H11 0.9300 .
C11 C10 1.3900 .
C10 H10 0.9300 .
C10 C9 1.3900 .
C9 H9 0.9300 .
C19 H19 0.9300 .
C19 C20 1.304(7) .
C20 H20 0.9300 .
C20 C21 1.493(7) .
C21 C26 1.3900 .
C21 C22 1.3900 .
C26 H26 0.9300 .
C26 C25 1.3900 .
C25 H25 0.9300 .
C25 C24 1.3900 .
C24 H24 0.9300 .
C24 C23 1.3900 .
C23 H23 0.9300 .
C23 C22 1.3900 .
C22 H22 0.9300 .
