#------------------------------------------------------------------------------
#$Date: 2018-01-26 11:30:02 +0200 (Fri, 26 Jan 2018) $
#$Revision: 205752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/88/7038878.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_7038878
loop_
_publ_author_name
'Hussain, Navid'
'Bhardwaj, Vimal K.'
_publ_section_title
;
 The influence of different coordination environments on one-dimensional
 Cu(ii) coordination polymers for the photo-degradation of organic dyes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7697
_journal_page_last               7707
_journal_paper_doi               10.1039/c6dt00612d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C21 H17 N5 O4'
_chemical_formula_sum            'C21 H17 N5 O4'
_chemical_formula_weight         403.40
_chemical_name_systematic
;
 ? 
;
_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   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-06
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2015-06-10 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.110(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4435(12)
_cell_length_b                   23.687(3)
_cell_length_c                   7.6810(8)
_cell_measurement_temperature    296.15
_cell_volume                     1842.8(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1493
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            82092
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.65
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+1.1572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                2588
_reflns_number_total             4604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00612d2.cif
_cod_data_source_block           vk34l
_cod_depositor_comments
;
Adding full bibliography for 7038878--7038881.cif.

2018-01-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C4.94 H4 N1.18 O0.94'
_cod_original_formula_weight         94.92
_cod_original_formula_moiety         '0.24(C21 H17 N5 O4)'
_cod_original_formula_units_Z            17
_cod_database_code               7038878
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), C15(H15), C10(H10), C2(H2A), C4(H4B), C7(H7), C19(H19),
 C3(H3), C12(H12), C1(H1A), C18(H18), C11(H11), C20(H20), C21(H21)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -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_calc_flag
_atom_site_refinement_flags_posn
O1 O 0.49514(15) 0.65068(6) 0.3839(2) 0.0321(4) Uani 1 d .
H1 H 0.5407 0.6755 0.3549 0.048 Uiso 1 calc GR
O3 O 0.83226(16) 1.01242(6) 0.0210(2) 0.0383(4) Uani 1 d .
N3 N 0.77559(18) 0.87316(7) 0.1507(2) 0.0243(4) Uani 1 d .
N5 N 0.5815(2) 0.99923(7) -0.1685(2) 0.0283(5) Uani 1 d .
N4 N 0.65013(19) 0.95732(7) -0.0623(2) 0.0266(4) Uani 1 d .
H4 H 0.6132 0.9255 -0.0512 0.032 Uiso 1 calc R
O4 O 0.56446(18) 1.09777(7) -0.3280(2) 0.0432(5) Uani 1 d .
H4A H 0.6016 1.0718 -0.2648 0.065 Uiso 1 calc GR
O2 O 0.81099(17) 0.73793(7) 0.3561(3) 0.0441(5) Uani 1 d .
N1 N 0.54488(18) 0.74768(7) 0.2555(2) 0.0259(4) Uani 1 d .
N2 N 0.62930(18) 0.78842(7) 0.2237(3) 0.0272(5) Uani 1 d .
H2 H 0.5987 0.8190 0.1687 0.033 Uiso 1 calc R
C13 C 0.8477(2) 0.91766(9) 0.1254(3) 0.0262(5) Uani 1 d .
C16 C 0.3881(2) 1.02902(9) -0.3818(3) 0.0290(6) Uani 1 d .
C8 C 0.7605(2) 0.78026(9) 0.2789(3) 0.0292(5) Uani 1 d .
C15 C 0.4658(2) 0.98744(9) -0.2624(3) 0.0298(6) Uani 1 d .
H15 H 0.4309 0.9517 -0.2541 0.036 Uiso 1 calc R
C10 C 0.9756(2) 0.82907(10) 0.3108(3) 0.0331(6) Uani 1 d .
H10 H 1.0167 0.7979 0.3743 0.040 Uiso 1 calc R
C2 C 0.1005(2) 0.69497(11) 0.2516(3) 0.0380(6) Uani 1 d .
H2A H 0.0114 0.7045 0.2238 0.046 Uiso 1 calc R
C14 C 0.7772(2) 0.96716(9) 0.0245(3) 0.0282(5) Uani 1 d .
C4 C 0.2739(2) 0.62928(9) 0.3725(3) 0.0308(6) Uani 1 d .
H4B H 0.3008 0.5948 0.4269 0.037 Uiso 1 calc R
C7 C 0.4208(2) 0.76007(9) 0.2215(3) 0.0270(5) Uani 1 d .
H7 H 0.3918 0.7954 0.1753 0.032 Uiso 1 calc R
C9 C 0.8406(2) 0.82989(9) 0.2437(3) 0.0258(5) Uani 1 d .
C19 C 0.2355(3) 1.10580(11) -0.6193(3) 0.0428(7) Uani 1 d .
H19 H 0.1845 1.1315 -0.6984 0.051 Uiso 1 calc R
C17 C 0.4396(3) 1.08174(9) -0.4128(3) 0.0321(6) Uani 1 d .
C5 C 0.3662(2) 0.66600(9) 0.3339(3) 0.0263(5) Uani 1 d .
C6 C 0.3267(2) 0.71888(9) 0.2553(3) 0.0257(5) Uani 1 d .
C3 C 0.1428(2) 0.64366(10) 0.3308(3) 0.0337(6) Uani 1 d .
H3 H 0.0813 0.6185 0.3561 0.040 Uiso 1 calc R
C12 C 0.9836(2) 0.92031(10) 0.1880(3) 0.0337(6) Uani 1 d .
H12 H 1.0300 0.9520 0.1666 0.040 Uiso 1 calc R
C1 C 0.1936(2) 0.73205(10) 0.2141(3) 0.0340(6) Uani 1 d .
H1A H 0.1658 0.7665 0.1601 0.041 Uiso 1 calc R
C18 C 0.3630(3) 1.11922(10) -0.5339(3) 0.0393(7) Uani 1 d .
H18 H 0.3984 1.1536 -0.5571 0.047 Uiso 1 calc R
C11 C 1.0488(2) 0.87508(10) 0.2824(3) 0.0369(6) Uani 1 d .
H11 H 1.1401 0.8756 0.3260 0.044 Uiso 1 calc R
C20 C 0.1821(3) 1.05450(11) -0.5889(3) 0.0431(7) Uani 1 d .
H20 H 0.0953 1.0457 -0.6464 0.052 Uiso 1 calc R
C21 C 0.2584(3) 1.01647(10) -0.4730(3) 0.0369(6) Uani 1 d .
H21 H 0.2228 0.9816 -0.4549 0.044 Uiso 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'
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
C9 N3 C13 116.85(19)
C15 N5 N4 117.56(19)
C14 N4 N5 118.45(18)
C7 N1 N2 117.49(18)
C8 N2 N1 119.53(18)
N3 C13 C14 118.0(2)
N3 C13 C12 123.5(2)
C12 C13 C14 118.5(2)
C17 C16 C15 122.2(2)
C21 C16 C15 119.8(2)
C21 C16 C17 118.0(2)
O2 C8 N2 124.0(2)
O2 C8 C9 122.5(2)
N2 C8 C9 113.52(19)
N5 C15 C16 121.0(2)
C9 C10 C11 119.1(2)
C3 C2 C1 118.8(2)
O3 C14 N4 123.5(2)
O3 C14 C13 121.7(2)
N4 C14 C13 114.85(18)
C3 C4 C5 120.1(2)
N1 C7 C6 120.0(2)
N3 C9 C8 117.6(2)
N3 C9 C10 123.4(2)
C10 C9 C8 119.0(2)
C18 C19 C20 120.6(2)
O4 C17 C16 122.0(2)
O4 C17 C18 118.0(2)
C18 C17 C16 120.0(2)
O1 C5 C4 117.83(19)
O1 C5 C6 121.72(19)
C4 C5 C6 120.3(2)
C5 C6 C7 122.3(2)
C1 C6 C7 119.6(2)
C1 C6 C5 118.1(2)
C4 C3 C2 121.0(2)
C11 C12 C13 118.7(2)
C6 C1 C2 121.6(2)
C19 C18 C17 120.4(2)
C12 C11 C10 118.4(2)
C21 C20 C19 119.4(3)
C20 C21 C16 121.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C5 1.357(3)
O3 C14 1.220(2)
N3 C13 1.337(3)
N3 C9 1.336(3)
N5 N4 1.371(2)
N5 C15 1.278(3)
N4 C14 1.352(3)
O4 C17 1.362(3)
O2 C8 1.218(3)
N1 N2 1.369(2)
N1 C7 1.291(3)
N2 C8 1.346(3)
C13 C14 1.496(3)
C13 C12 1.385(3)
C16 C15 1.452(3)
C16 C17 1.403(3)
C16 C21 1.396(3)
C8 C9 1.505(3)
C10 C9 1.378(3)
C10 C11 1.379(3)
C2 C3 1.383(3)
C2 C1 1.392(3)
C4 C5 1.383(3)
C4 C3 1.371(3)
C7 C6 1.453(3)
C19 C18 1.370(4)
C19 C20 1.380(4)
C17 C18 1.389(3)
C5 C6 1.408(3)
C6 C1 1.384(3)
C12 C11 1.377(3)
C20 C21 1.376(3)
