#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:17:42 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/96/7049699.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_7049699
loop_
_publ_author_name
'Mohan, Midhun'
'Rajak, Sanil'
'Tremblay, Alexandre A.'
'Maris, Thierry'
'Duong, Adam'
_publ_section_title
;
 Syntheses of mono and bimetallic cyamelurate polymers with reversible
 chromic behaviour.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7006
_journal_page_last               7014
_journal_paper_doi               10.1039/c9dt01278h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C12 H10 Co0.74 Mn0.26 N14 O10, Co H12 O6'
_chemical_formula_sum            'C12 H22 Co1.74 Mn0.26 N14 O16'
_chemical_formula_weight         735.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-03
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-09-11 deposited with the CCDC.    2019-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                78.7700(10)
_cell_angle_beta                 81.6070(10)
_cell_angle_gamma                85.0940(10)
_cell_formula_units_Z            1
_cell_length_a                   6.9999(2)
_cell_length_b                   8.6955(2)
_cell_length_c                   9.8777(3)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    120
_cell_measurement_theta_max      60.755
_cell_measurement_theta_min      4.006
_cell_volume                     582.39(3)
_computing_cell_refinement
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27640
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.724
_diffrn_reflns_theta_min         4.005
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    8.280
_exptl_absorpt_correction_T_max  0.2626
_exptl_absorpt_correction_T_min  0.1546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1243 before and 0.0831 after correction.
The Ratio of minimum to maximum transmission is 0.5887.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light Brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_description       block
_exptl_crystal_F_000             373
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0511
_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/[σ²(Fo²)+(0.0853P)²+2.0381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2391
_reflns_number_total             2658
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01278h2.cif
_cod_data_source_block           ada1042
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_colour_primary' value 'Brown' changed to 'brown'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049694--7049700.cif.
;
_cod_database_code               7049699
_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_max   0.636
_shelx_estimated_absorpt_t_min   0.437
_olex2_refinement_description
;
1. Shared sites
{Mn1, Co1}
2. Uiso/Uaniso restraints and constraints
Uanis(Mn1) = Uanis(Co1)
3. Others
 Sof(Mn1)=0.5*(1-FVAR(2))
 Sof(Co1)=0.5*FVAR(2)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.5000 1.0000 1.0000 0.0146(2) Uani 0.74(5) 2 d S T P
Mn1 Mn 0.5000 1.0000 1.0000 0.0146(2) Uani 0.26(5) 2 d S T P
O1 O 0.4614(4) 0.8006(3) 0.9015(3) 0.0185(5) Uani 1 1 d . . .
O2 O 0.9642(4) 1.0165(3) 0.2566(3) 0.0233(6) Uani 1 1 d . . .
O3 O 0.7337(4) 0.2540(3) 0.4909(3) 0.0220(6) Uani 1 1 d . . .
O4 O 0.2029(4) 1.0591(4) 1.0162(3) 0.0224(6) Uani 1 1 d . . .
H4A H 0.148(10) 1.126(9) 0.970(7) 0.06(2) Uiso 1 1 d . . .
H4B H 0.132(8) 1.040(6) 1.083(6) 0.031(14) Uiso 1 1 d . . .
O5 O 0.5457(5) 1.1455(3) 0.8030(3) 0.0261(7) Uani 1 1 d . . .
H5A H 0.554(8) 1.234(8) 0.767(6) 0.037(15) Uiso 1 1 d . . .
H5B H 0.581(8) 1.081(7) 0.743(6) 0.036(14) Uiso 1 1 d . . .
N1 N 0.6097(4) 0.8841(3) 0.6812(3) 0.0169(6) Uani 1 1 d . . .
N2 N 0.7850(4) 0.9478(3) 0.4643(3) 0.0171(6) Uani 1 1 d . . .
H2 H 0.767(6) 1.060(5) 0.475(4) 0.008(9) Uiso 1 1 d . . .
N3 N 0.5334(4) 0.6163(3) 0.7675(3) 0.0163(6) Uani 1 1 d . . .
N4 N 0.7176(4) 0.6892(3) 0.5477(3) 0.0148(6) Uani 1 1 d . . .
N5 N 0.9080(4) 0.7570(3) 0.3268(3) 0.0172(6) Uani 1 1 d . . .
N6 N 0.6345(4) 0.4284(3) 0.6329(3) 0.0171(6) Uani 1 1 d . . .
N7 N 0.8292(4) 0.4995(4) 0.4095(3) 0.0173(6) Uani 1 1 d . . .
C1 C 0.5323(5) 0.7672(4) 0.7855(4) 0.0159(7) Uani 1 1 d . . .
C2 C 0.7002(5) 0.8418(4) 0.5687(4) 0.0140(7) Uani 1 1 d . . .
C3 C 0.8895(5) 0.9085(4) 0.3433(4) 0.0153(7) Uani 1 1 d . . .
C4 C 0.6266(5) 0.5748(4) 0.6513(4) 0.0162(7) Uani 1 1 d . . .
C5 C 0.8200(5) 0.6475(4) 0.4254(4) 0.0138(7) Uani 1 1 d . . .
C6 C 0.7327(5) 0.3921(4) 0.5110(4) 0.0164(7) Uani 1 1 d . . .
Co2 Co 1.0000 0.5000 0.0000 0.0143(2) Uani 1 2 d S T P
O6 O 1.0031(4) 0.3520(3) 0.1978(3) 0.0180(5) Uani 1 1 d . . .
H6A H 0.968(8) 0.265(7) 0.217(6) 0.029(14) Uiso 1 1 d . . .
H6B H 0.947(8) 0.399(6) 0.256(6) 0.027(13) Uiso 1 1 d . . .
O7 O 1.0960(4) 0.6877(3) 0.0753(3) 0.0220(6) Uani 1 1 d . . .
H7A H 1.039(8) 0.709(7) 0.170(6) 0.042(15) Uiso 1 1 d . . .
H7B H 1.197(9) 0.730(6) 0.042(6) 0.036(14) Uiso 1 1 d . . .
O8 O 1.2799(4) 0.4186(3) -0.0665(3) 0.0199(6) Uani 1 1 d . . .
H8A H 1.345(8) 0.372(7) -0.015(6) 0.034(15) Uiso 1 1 d . . .
H8B H 1.361(8) 0.478(7) -0.123(6) 0.035(14) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0162 2.2332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 '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 Co1 O1 180.0 2_677 .
O4 Co1 O1 90.62(10) . .
O4 Co1 O1 90.62(10) 2_677 2_677
O4 Co1 O1 89.38(10) 2_677 .
O4 Co1 O1 89.38(10) . 2_677
O4 Co1 O4 180.00(16) 2_677 .
O4 Co1 O5 91.23(13) . .
O4 Co1 O5 88.77(13) 2_677 .
O4 Co1 O5 91.23(13) 2_677 2_677
O4 Co1 O5 88.77(13) . 2_677
O5 Co1 O1 89.83(10) 2_677 .
O5 Co1 O1 89.83(10) . 2_677
O5 Co1 O1 90.17(10) . .
O5 Co1 O1 90.17(10) 2_677 2_677
O5 Co1 O5 180.0 2_677 .
C1 O1 Co1 131.5(2) . .
Co1 O4 H4A 128(5) . .
Co1 O4 H4B 125(4) . .
H4A O4 H4B 104(6) . .
Co1 O5 H5A 142(4) . .
Co1 O5 H5B 106(4) . .
H5A O5 H5B 112(5) . .
C2 N1 C1 117.3(3) . .
C2 N2 H2 117(2) . .
C2 N2 C3 123.4(3) . .
C3 N2 H2 120(2) . .
C4 N3 C1 119.7(3) . .
C2 N4 C4 118.0(3) . .
C2 N4 C5 121.7(3) . .
C4 N4 C5 120.2(3) . .
C5 N5 C3 119.3(3) . .
C4 N6 C6 118.5(3) . .
C5 N7 C6 118.8(3) . .
O1 C1 N1 119.3(3) . .
O1 C1 N3 118.7(3) . .
N3 C1 N1 122.0(3) . .
N1 C2 N2 120.9(3) . .
N1 C2 N4 123.4(3) . .
N2 C2 N4 115.7(3) . .
O2 C3 N2 117.1(3) . .
O2 C3 N5 123.3(3) . .
N5 C3 N2 119.6(3) . .
N3 C4 N4 119.3(3) . .
N6 C4 N3 121.0(3) . .
N6 C4 N4 119.8(3) . .
N5 C5 N4 120.1(3) . .
N7 C5 N4 119.2(3) . .
N7 C5 N5 120.7(3) . .
O3 C6 N6 118.6(3) . .
O3 C6 N7 118.1(3) . .
N7 C6 N6 123.4(3) . .
O6 Co2 O6 180.0 2_765 .
O7 Co2 O6 90.94(11) . .
O7 Co2 O6 89.06(11) 2_765 .
O7 Co2 O6 90.94(11) 2_765 2_765
O7 Co2 O6 89.06(11) . 2_765
O7 Co2 O7 180.0 . 2_765
O8 Co2 O6 91.24(11) 2_765 2_765
O8 Co2 O6 91.24(11) . .
O8 Co2 O6 88.76(11) . 2_765
O8 Co2 O6 88.76(11) 2_765 .
O8 Co2 O7 86.64(11) 2_765 .
O8 Co2 O7 93.36(11) 2_765 2_765
O8 Co2 O7 93.36(11) . .
O8 Co2 O7 86.64(11) . 2_765
O8 Co2 O8 180.0 2_765 .
Co2 O6 H6A 125(4) . .
Co2 O6 H6B 108(4) . .
H6A O6 H6B 107(5) . .
Co2 O7 H7A 120(3) . .
Co2 O7 H7B 123(4) . .
H7A O7 H7B 115(5) . .
Co2 O8 H8A 122(4) . .
Co2 O8 H8B 122(4) . .
H8A O8 H8B 102(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.200(2) .
Co1 O1 2.200(2) 2_677
Co1 O4 2.090(3) .
Co1 O4 2.090(3) 2_677
Co1 O5 2.102(3) 2_677
Co1 O5 2.102(3) .
O1 C1 1.258(4) .
O2 C3 1.236(4) .
O3 C6 1.254(4) .
O4 H4A 0.78(7) .
O4 H4B 0.77(6) .
O5 H5A 0.79(6) .
O5 H5B 0.89(6) .
N1 C1 1.383(4) .
N1 C2 1.298(4) .
N2 H2 0.99(4) .
N2 C2 1.345(4) .
N2 C3 1.394(4) .
N3 C1 1.357(4) .
N3 C4 1.333(5) .
N4 C2 1.375(4) .
N4 C4 1.401(4) .
N4 C5 1.407(4) .
N5 C3 1.352(5) .
N5 C5 1.341(4) .
N6 C4 1.316(5) .
N6 C6 1.375(5) .
N7 C5 1.321(5) .
N7 C6 1.371(5) .
Co2 O6 2.121(3) 2_765
Co2 O6 2.122(3) .
Co2 O7 2.116(3) 2_765
Co2 O7 2.116(3) .
Co2 O8 2.083(3) 2_765
Co2 O8 2.083(3) .
O6 H6A 0.79(6) .
O6 H6B 0.80(6) .
O7 H7A 1.01(6) .
O7 H7B 0.82(6) .
O8 H8A 0.77(6) .
O8 H8B 0.87(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4B O2 0.77(6) 1.91(6) 2.678(4) 172(6) 1_456
O5 H5A N6 0.79(6) 2.00(6) 2.758(4) 162(6) 1_565
O5 H5B N1 0.89(6) 1.91(6) 2.747(4) 156(5) .
N2 H2 O3 0.99(4) 1.72(4) 2.714(4) 179(4) 1_565
O6 H6A O2 0.79(6) 2.12(6) 2.891(4) 163(5) 1_545
O6 H6B N7 0.80(6) 1.95(6) 2.745(4) 174(5) .
O7 H7A N5 1.01(6) 1.78(6) 2.785(4) 172(5) .
O7 H7B O1 0.82(6) 2.20(6) 2.991(4) 162(5) 1_654
O8 H8B N3 0.87(6) 1.85(6) 2.714(4) 175(5) 1_654
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Co1 O1 C1 N1 -19.3(5)
Co1 O1 C1 N3 159.6(2)
C1 N1 C2 N2 -177.8(3)
C1 N1 C2 N4 1.7(5)
C1 N3 C4 N4 -1.7(5)
C1 N3 C4 N6 178.1(3)
C2 N1 C1 O1 172.6(3)
C2 N1 C1 N3 -6.2(5)
C2 N2 C3 O2 -178.4(3)
C2 N2 C3 N5 0.4(5)
C2 N4 C4 N3 -2.5(5)
C2 N4 C4 N6 177.7(3)
C2 N4 C5 N5 1.7(5)
C2 N4 C5 N7 -178.8(3)
C3 N2 C2 N1 177.8(3)
C3 N2 C2 N4 -1.8(5)
C3 N5 C5 N4 -3.2(5)
C3 N5 C5 N7 177.3(3)
C4 N3 C1 O1 -172.6(3)
C4 N3 C1 N1 6.3(5)
C4 N4 C2 N1 2.5(5)
C4 N4 C2 N2 -178.0(3)
C4 N4 C5 N5 -179.6(3)
C4 N4 C5 N7 -0.1(5)
C4 N6 C6 O3 -177.1(3)
C4 N6 C6 N7 2.5(5)
C5 N4 C2 N1 -178.8(3)
C5 N4 C2 N2 0.7(5)
C5 N4 C4 N3 178.8(3)
C5 N4 C4 N6 -1.1(5)
C5 N5 C3 O2 -179.2(3)
C5 N5 C3 N2 2.2(5)
C5 N7 C6 O3 176.0(3)
C5 N7 C6 N6 -3.6(5)
C6 N6 C4 N3 -180.0(3)
C6 N6 C4 N4 -0.1(5)
C6 N7 C5 N4 2.3(5)
C6 N7 C5 N5 -178.2(3)
