#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:13:02 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718048.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_7718048
loop_
_publ_author_name
'Teixeira, Michaël'
'Louis, Benoît'
'Baudron, Stéphane A'
_publ_section_title
;
 A blessing and a curse: impact of urea derivatives on the secondary
 building unit of Ca-MOFs prepared in deep eutectic solvents.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5006
_journal_page_last               5016
_journal_paper_doi               10.1039/d4dt03254c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C18 H18 Ca N6 O6'
_chemical_formula_weight         454.46
_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-2018/3
_audit_update_record
;
2024-11-19 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.454(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.320(4)
_cell_length_b                   10.321(2)
_cell_length_c                   21.059(4)
_cell_measurement_reflns_used    1955
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.13
_cell_measurement_theta_min      2.44
_cell_volume                     3978.2(14)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.1089
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28648
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.942
_diffrn_reflns_theta_min         1.936
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0549
_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)+(0.0641P)²+3.7291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2815
_reflns_number_total             4738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03254c2.cif
_cod_data_source_block           CaMOF5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718045--7718055.cif.
;
_cod_original_cell_volume        3978.1(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7718048
_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.
;
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.993
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
C1 C 0.49166(16) 1.0373(3) 0.40684(14) 0.0246(6) Uani 1 1 d . . . . .
C2 C 0.43664(16) 1.0396(3) 0.35137(14) 0.0266(7) Uani 1 1 d . . . . .
C3 C 0.38762(17) 1.1415(3) 0.34381(15) 0.0313(7) Uani 1 1 d . . . . .
H3 H 0.390313 1.213163 0.372131 0.038 Uiso 1 1 calc R U . . .
C4 C 0.33533(17) 1.1384(3) 0.29532(15) 0.0291(7) Uani 1 1 d . . . . .
H4 H 0.300526 1.206326 0.290688 0.035 Uiso 1 1 calc R U . . .
C5 C 0.33360(16) 1.0363(3) 0.25348(14) 0.0266(7) Uani 1 1 d . . . . .
C6 C 0.43152(17) 0.9385(3) 0.30762(15) 0.0319(7) Uani 1 1 d . . . . .
H6 H 0.464915 0.868333 0.312213 0.038 Uiso 1 1 calc R U . . .
C7 C 0.27602(16) 1.0337(3) 0.20097(14) 0.0263(7) Uani 1 1 d . . . . .
C8 C 0.17501(17) 1.1347(3) 0.15207(16) 0.0348(8) Uani 1 1 d . . . . .
H8 H 0.143539 1.207707 0.148104 0.042 Uiso 1 1 calc R U . . .
C9 C 0.16354(16) 1.0314(3) 0.11092(14) 0.0256(7) Uani 1 1 d . . . . .
C10 C 0.21269(16) 0.9286(3) 0.11566(15) 0.0296(7) Uani 1 1 d . . . . .
H10 H 0.206911 0.856325 0.087953 0.036 Uiso 1 1 calc R U . . .
C11 C 0.26936(16) 0.9315(3) 0.16023(14) 0.0266(7) Uani 1 1 d . . . . .
H11 H 0.303809 0.862725 0.162701 0.032 Uiso 1 1 calc R U . . .
C12 C 0.09877(16) 1.0312(3) 0.06378(15) 0.0267(7) Uani 1 1 d . . . . .
C13 C 0.68386(17) 0.9069(3) 0.51155(15) 0.0306(7) Uani 1 1 d . . . . .
C14 C 0.6960(2) 1.1277(4) 0.5173(2) 0.0542(11) Uani 1 1 d . . . . .
H14A H 0.672719 1.196524 0.542181 0.065 Uiso 1 1 calc R U . . .
H14B H 0.712377 1.164912 0.476974 0.065 Uiso 1 1 calc R U . . .
C15 C 0.75963(19) 1.0641(3) 0.5555(2) 0.0464(10) Uani 1 1 d . . . . .
H15A H 0.807380 1.097156 0.542233 0.056 Uiso 1 1 calc R U . . .
H15B H 0.755616 1.078258 0.601704 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5860(2) 0.5412(4) 0.35672(18) 0.0471(10) Uani 1 1 d . . . . .
C17 C 0.6211(4) 0.4098(5) 0.2749(3) 0.119(3) Uani 1 1 d . . . . .
H17A H 0.670208 0.373668 0.268059 0.142 Uiso 1 1 calc R U . . .
H17B H 0.593554 0.416179 0.233533 0.142 Uiso 1 1 calc R U . . .
C18 C 0.5798(3) 0.3280(5) 0.3224(2) 0.0853(18) Uani 1 1 d . . . . .
H18A H 0.537762 0.282517 0.301495 0.102 Uiso 1 1 calc R U . . .
H18B H 0.612374 0.263896 0.344210 0.102 Uiso 1 1 calc R U . . .
Ca1 Ca 0.53629(3) 0.74006(6) 0.47675(3) 0.02479(17) Uani 1 1 d . . . . .
N1 N 0.38088(15) 0.9358(3) 0.25873(13) 0.0366(7) Uani 1 1 d . . . . .
N2 N 0.22935(15) 1.1359(3) 0.19778(14) 0.0398(7) Uani 1 1 d . . . . .
N3 N 0.64743(14) 1.0206(2) 0.50586(13) 0.0335(6) Uani 1 1 d . . . . .
H3A H 0.600343 1.027747 0.496436 0.040 Uiso 1 1 calc R U . . .
N4 N 0.74984(14) 0.9290(3) 0.53890(15) 0.0396(7) Uani 1 1 d . . . . .
H4A H 0.783230 0.868834 0.545953 0.048 Uiso 1 1 calc R U . . .
N5 N 0.6258(3) 0.5338(4) 0.3065(2) 0.0991(19) Uani 1 1 d . . . . .
H5 H 0.652744 0.598207 0.293297 0.119 Uiso 1 1 calc R U . . .
N6 N 0.5566(2) 0.4249(4) 0.36520(18) 0.0632(10) Uani 1 1 d . . . . .
H6A H 0.525370 0.409183 0.394846 0.076 Uiso 1 1 calc R U . . .
O1 O 0.52201(12) 0.9309(2) 0.41970(10) 0.0315(5) Uani 1 1 d . . . . .
O2 O 0.50383(11) 1.1416(2) 0.43648(10) 0.0298(5) Uani 1 1 d . . . . .
O3 O 0.07429(11) 0.9230(2) 0.04630(11) 0.0352(6) Uani 1 1 d . . . . .
O4 O 0.07338(13) 1.1391(2) 0.04745(13) 0.0484(7) Uani 1 1 d . . . . .
O5 O 0.65926(12) 0.7997(2) 0.49496(12) 0.0394(6) Uani 1 1 d . . . . .
O6 O 0.5815(2) 0.6380(3) 0.38980(15) 0.0836(11) Uani 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 0.0033 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'
Ca Ca 0.2262 0.3064 '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
_geom_angle_publ_flag
O1 C1 O2 125.0(3) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 C2 117.9(3) . . ?
C3 C2 C6 117.9(3) . . ?
C3 C2 C1 120.5(3) . . ?
C6 C2 C1 121.6(3) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C7 118.4(3) . . ?
C4 C5 C7 119.0(3) . . ?
N1 C6 C2 122.8(3) . . ?
N1 C6 H6 118.6 . . ?
C2 C6 H6 118.6 . . ?
N2 C7 C11 122.1(3) . . ?
N2 C7 C5 116.5(3) . . ?
C11 C7 C5 121.4(3) . . ?
N2 C8 C9 122.6(3) . . ?
N2 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C10 117.5(3) . . ?
C8 C9 C12 120.3(3) . . ?
C10 C9 C12 122.2(3) . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C7 C11 C10 119.6(3) . . ?
C7 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
O4 C12 O3 126.1(3) . . ?
O4 C12 C9 116.8(3) . . ?
O3 C12 C9 117.0(3) . . ?
O5 C13 N4 125.8(3) . . ?
O5 C13 N3 125.3(3) . . ?
N4 C13 N3 108.9(3) . . ?
N3 C14 C15 102.1(3) . . ?
N3 C14 H14A 111.3 . . ?
C15 C14 H14A 111.3 . . ?
N3 C14 H14B 111.3 . . ?
C15 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
N4 C15 C14 101.6(3) . . ?
N4 C15 H15A 111.4 . . ?
C14 C15 H15A 111.4 . . ?
N4 C15 H15B 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.3 . . ?
O6 C16 N5 124.1(4) . . ?
O6 C16 N6 128.6(4) . . ?
N5 C16 N6 107.3(4) . . ?
N5 C17 C18 102.0(4) . . ?
N5 C17 H17A 111.4 . . ?
C18 C17 H17A 111.4 . . ?
N5 C17 H17B 111.4 . . ?
C18 C17 H17B 111.4 . . ?
H17A C17 H17B 109.2 . . ?
N6 C18 C17 101.3(4) . . ?
N6 C18 H18A 111.5 . . ?
C17 C18 H18A 111.5 . . ?
N6 C18 H18B 111.5 . . ?
C17 C18 H18B 111.5 . . ?
H18A C18 H18B 109.3 . . ?
O6 Ca1 O4 87.54(13) . 4_545 ?
O6 Ca1 O1 90.73(10) . . ?
O4 Ca1 O1 101.07(8) 4_545 . ?
O6 Ca1 O3 93.56(11) . 8_566 ?
O4 Ca1 O3 92.69(8) 4_545 8_566 ?
O1 Ca1 O3 165.75(8) . 8_566 ?
O6 Ca1 O2 175.37(11) . 5_676 ?
O4 Ca1 O2 96.24(9) 4_545 5_676 ?
O1 Ca1 O2 85.93(8) . 5_676 ?
O3 Ca1 O2 88.94(8) 8_566 5_676 ?
O6 Ca1 O5 82.78(12) . . ?
O4 Ca1 O5 167.47(9) 4_545 . ?
O1 Ca1 O5 87.04(8) . . ?
O3 Ca1 O5 80.05(8) 8_566 . ?
O2 Ca1 O5 93.83(8) 5_676 . ?
C5 N1 C6 117.5(3) . . ?
C8 N2 C7 118.1(3) . . ?
C13 N3 C14 110.7(3) . . ?
C13 N3 H3A 124.6 . . ?
C14 N3 H3A 124.6 . . ?
C13 N4 C15 111.7(3) . . ?
C13 N4 H4A 124.2 . . ?
C15 N4 H4A 124.2 . . ?
C16 N5 C17 113.5(4) . . ?
C16 N5 H5 123.2 . . ?
C17 N5 H5 123.2 . . ?
C16 N6 C18 114.5(3) . . ?
C16 N6 H6A 122.7 . . ?
C18 N6 H6A 122.7 . . ?
C1 O1 Ca1 153.5(2) . . ?
C1 O2 Ca1 141.0(2) . 5_676 ?
C12 O3 Ca1 157.9(2) . 8_465 ?
C12 O4 Ca1 140.9(2) . 4 ?
C13 O5 Ca1 127.9(2) . . ?
C16 O6 Ca1 149.7(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.256(3) . ?
C1 O2 1.259(3) . ?
C1 C2 1.510(4) . ?
C2 C3 1.388(4) . ?
C2 C6 1.393(4) . ?
C3 C4 1.370(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.352(4) . ?
C5 C7 1.496(4) . ?
C6 N1 1.356(4) . ?
C6 H6 0.9500 . ?
C7 N2 1.358(4) . ?
C7 C11 1.361(4) . ?
C8 N2 1.355(4) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C9 C12 1.514(4) . ?
C10 C11 1.370(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 O4 1.249(4) . ?
C12 O3 1.253(3) . ?
C13 O5 1.239(4) . ?
C13 N4 1.336(4) . ?
C13 N3 1.353(4) . ?
C14 N3 1.433(4) . ?
C14 C15 1.535(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N4 1.447(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O6 1.223(5) . ?
C16 N5 1.313(5) . ?
C16 N6 1.330(5) . ?
C17 N5 1.443(6) . ?
C17 C18 1.533(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N6 1.423(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Ca1 O6 2.297(3) . ?
Ca1 O4 2.301(2) 4_545 ?
Ca1 O1 2.316(2) . ?
Ca1 O3 2.318(2) 8_566 ?
Ca1 O2 2.342(2) 5_676 ?
Ca1 O5 2.351(2) . ?
N3 H3A 0.8800 . ?
N4 H4A 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6A 0.8800 . ?
