#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/12/4501280.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_4501280
loop_
_publ_author_name
'Bhuyan, Jagannath'
'Sarkar, Sabyasachi'
_publ_section_title
;
 Self-Assembly of Magnesium and Zinc Trimethoxyphenylporphyrin Polymer as
 Nanospheres and Nanorods
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5410
_journal_paper_doi               10.1021/cg2010002
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C56 H52 Mg N4 O12'
_chemical_formula_sum            'C56 H52 Mg N4 O12'
_chemical_formula_weight         997.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 108.877(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.491(5)
_cell_length_b                   25.283(5)
_cell_length_c                   14.293(5)
_cell_measurement_temperature    100(2)
_cell_volume                     5297(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Diamond 3.1e, Ortep'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14679
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            'Dark pink'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
SQUEEZE used to remove what appeared to be disordered dichloromethane molecule.  This disorder could not be satisfactorily modeled.
;
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0743
_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)+(0.1297P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2369
_reflns_number_gt                2985
_reflns_number_total             5185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2010002_si_002.cif
_cod_data_source_block           1jan_sqz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4501280
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mg1 Mg 0.2500 0.7500 0.5000 0.0253(4) Uani 1 2 d S
O1 O 0.27649(17) 0.77385(10) 0.34911(18) 0.0291(6) Uani 1 1 d .
O2 O 0.36866(17) 0.72757(11) 0.2269(2) 0.0363(7) Uani 1 1 d .
O3 O 0.27632(18) 0.68362(11) 0.0563(2) 0.0367(7) Uani 1 1 d .
O4 O 0.37452(18) 0.43098(10) 0.49659(19) 0.0326(7) Uani 1 1 d .
O5 O 0.31127(19) 0.41321(9) 0.30381(19) 0.0356(7) Uani 1 1 d .
O6 O 0.2285(2) 0.49089(11) 0.17482(19) 0.0410(8) Uani 1 1 d .
N1 N 0.1424(2) 0.80213(11) 0.4721(2) 0.0251(7) Uani 1 1 d .
N2 N 0.1609(2) 0.69046(11) 0.4346(2) 0.0247(7) Uani 1 1 d .
C1 C 0.1469(3) 0.85420(14) 0.5025(3) 0.0259(8) Uani 1 1 d .
C2 C 0.0552(3) 0.87477(14) 0.4821(3) 0.0288(9) Uani 1 1 d .
H2 H 0.0394 0.9088 0.4951 0.035 Uiso 1 1 calc R
C3 C -0.0025(2) 0.83518(14) 0.4408(3) 0.0276(9) Uani 1 1 d .
H3 H -0.0658 0.8369 0.4195 0.033 Uiso 1 1 calc R
C4 C 0.0512(2) 0.78975(13) 0.4355(3) 0.0227(8) Uani 1 1 d .
C5 C 0.0159(2) 0.73894(13) 0.4030(3) 0.0230(8) Uani 1 1 d .
C6 C 0.0677(2) 0.69309(13) 0.4047(3) 0.0241(8) Uani 1 1 d .
C7 C 0.0301(2) 0.64142(14) 0.3734(3) 0.0259(8) Uani 1 1 d .
H7 H -0.0315 0.6328 0.3499 0.031 Uiso 1 1 calc R
C8 C 0.1009(2) 0.60770(14) 0.3844(3) 0.0266(9) Uani 1 1 d .
H8 H 0.0970 0.5717 0.3700 0.032 Uiso 1 1 calc R
C9 C 0.1835(2) 0.63850(14) 0.4229(3) 0.0250(8) Uani 1 1 d .
C10 C 0.2722(3) 0.61794(14) 0.4480(3) 0.0258(8) Uani 1 1 d .
C11 C 0.2819(2) 0.56336(14) 0.4106(3) 0.0261(8) Uani 1 1 d .
C12 C 0.3228(2) 0.52302(14) 0.4743(3) 0.0258(8) Uani 1 1 d .
H12 H 0.3433 0.5291 0.5421 0.031 Uiso 1 1 calc R
C13 C 0.3338(2) 0.47307(14) 0.4382(3) 0.0261(8) Uani 1 1 d .
C14 C 0.3028(3) 0.46354(13) 0.3370(3) 0.0272(9) Uani 1 1 d .
C15 C 0.2586(3) 0.50410(14) 0.2728(3) 0.0282(9) Uani 1 1 d .
C16 C 0.2497(3) 0.55399(14) 0.3101(3) 0.0264(8) Uani 1 1 d .
H16 H 0.2218 0.5811 0.2670 0.032 Uiso 1 1 calc R
C17 C 0.2300(2) 0.75186(14) 0.2574(3) 0.0256(8) Uani 1 1 d .
C18 C 0.2754(3) 0.72759(15) 0.2002(3) 0.0286(9) Uani 1 1 d .
C19 C 0.2253(3) 0.70626(15) 0.1085(3) 0.0291(9) Uani 1 1 d .
C20 C 0.1305(3) 0.70915(14) 0.0752(3) 0.0272(9) Uani 1 1 d .
H20 H 0.0973 0.6947 0.0143 0.033 Uiso 1 1 calc R
C21 C 0.0854(2) 0.73389(14) 0.1338(3) 0.0260(8) Uani 1 1 d .
C22 C 0.1354(2) 0.75455(13) 0.2247(3) 0.0245(8) Uani 1 1 d .
H22 H 0.1055 0.7704 0.2643 0.029 Uiso 1 1 calc R
C23 C 0.4144(3) 0.43964(18) 0.5996(3) 0.0458(12) Uani 1 1 d .
H23A H 0.4403 0.4072 0.6313 0.069 Uiso 1 1 calc R
H23B H 0.3684 0.4517 0.6264 0.069 Uiso 1 1 calc R
H23C H 0.4614 0.4659 0.6109 0.069 Uiso 1 1 calc R
C24 C 0.3691(4) 0.40953(18) 0.2432(4) 0.0547(14) Uani 1 1 d .
H24A H 0.3713 0.3735 0.2230 0.082 Uiso 1 1 calc R
H24B H 0.4294 0.4212 0.2802 0.082 Uiso 1 1 calc R
H24C H 0.3450 0.4314 0.1858 0.082 Uiso 1 1 calc R
C25 C 0.1724(3) 0.52869(18) 0.1066(3) 0.0509(13) Uani 1 1 d .
H25A H 0.1557 0.5147 0.0406 0.076 Uiso 1 1 calc R
H25B H 0.2057 0.5610 0.1101 0.076 Uiso 1 1 calc R
H25C H 0.1183 0.5355 0.1235 0.076 Uiso 1 1 calc R
C26 C 0.3307(3) 0.81875(17) 0.3418(3) 0.0413(11) Uani 1 1 d .
H26A H 0.3615 0.8324 0.4067 0.062 Uiso 1 1 calc R
H26B H 0.2919 0.8457 0.3024 0.062 Uiso 1 1 calc R
H26C H 0.3748 0.8082 0.3113 0.062 Uiso 1 1 calc R
C27 C 0.4130(3) 0.69218(19) 0.3058(3) 0.0446(11) Uani 1 1 d .
H27A H 0.4778 0.6945 0.3203 0.067 Uiso 1 1 calc R
H27B H 0.3932 0.6566 0.2867 0.067 Uiso 1 1 calc R
H27C H 0.3976 0.7016 0.3636 0.067 Uiso 1 1 calc R
C28 C 0.2268(3) 0.66451(17) -0.0411(3) 0.0376(10) Uani 1 1 d .
H28A H 0.2687 0.6494 -0.0706 0.056 Uiso 1 1 calc R
H28B H 0.1947 0.6933 -0.0812 0.056 Uiso 1 1 calc R
H28C H 0.1838 0.6381 -0.0366 0.056 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N2 Mg1 N2 180.00(10) . 7_566
N2 Mg1 N1 90.11(11) . 7_566
N2 Mg1 N1 89.89(12) 7_566 7_566
N2 Mg1 N1 89.89(12) . .
N2 Mg1 N1 90.11(11) 7_566 .
N1 Mg1 N1 180.000(1) 7_566 .
N2 Mg1 O1 93.46(10) . .
N2 Mg1 O1 86.54(10) 7_566 .
N1 Mg1 O1 88.37(10) 7_566 .
N1 Mg1 O1 91.63(10) . .
N2 Mg1 O1 86.54(10) . 7_566
N2 Mg1 O1 93.46(10) 7_566 7_566
N1 Mg1 O1 91.63(10) 7_566 7_566
N1 Mg1 O1 88.37(10) . 7_566
O1 Mg1 O1 180.000(1) . 7_566
C17 O1 C26 112.6(3) . .
C17 O1 Mg1 124.0(2) . .
C26 O1 Mg1 122.6(2) . .
C18 O2 C27 114.4(3) . .
C19 O3 C28 116.4(3) . .
C13 O4 C23 118.1(3) . .
C14 O5 C24 114.5(3) . .
C15 O6 C25 117.6(3) . .
C4 N1 C1 106.2(3) . .
C4 N1 Mg1 126.5(2) . .
C1 N1 Mg1 126.4(2) . .
C6 N2 C9 107.0(3) . .
C6 N2 Mg1 126.4(2) . .
C9 N2 Mg1 126.3(2) . .
N1 C1 C10 125.4(3) . 7_566
N1 C1 C2 109.4(3) . .
C10 C1 C2 125.1(3) 7_566 .
C3 C2 C1 106.8(3) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
C2 C3 C4 107.8(3) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
N1 C4 C5 124.9(3) . .
N1 C4 C3 109.8(3) . .
C5 C4 C3 125.2(3) . .
C6 C5 C4 125.9(3) . .
C6 C5 C21 117.7(3) . 2
C4 C5 C21 116.4(3) . 2
N2 C6 C5 125.7(3) . .
N2 C6 C7 109.4(3) . .
C5 C6 C7 124.8(3) . .
C8 C7 C6 107.6(3) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
C7 C8 C9 106.8(3) . .
C7 C8 H8 126.6 . .
C9 C8 H8 126.6 . .
N2 C9 C10 125.9(3) . .
N2 C9 C8 109.2(3) . .
C10 C9 C8 124.8(3) . .
C9 C10 C1 125.5(3) . 7_566
C9 C10 C11 116.9(3) . .
C1 C10 C11 117.4(3) 7_566 .
C12 C11 C16 119.7(3) . .
C12 C11 C10 121.5(3) . .
C16 C11 C10 118.8(3) . .
C11 C12 C13 120.7(3) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
O4 C13 C14 115.7(3) . .
O4 C13 C12 124.3(3) . .
C14 C13 C12 120.0(3) . .
O5 C14 C13 118.6(3) . .
O5 C14 C15 122.1(3) . .
C13 C14 C15 119.1(3) . .
O6 C15 C16 124.8(3) . .
O6 C15 C14 115.2(3) . .
C16 C15 C14 120.0(3) . .
C11 C16 C15 120.4(3) . .
C11 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C18 C17 C22 120.4(3) . .
C18 C17 O1 121.8(3) . .
C22 C17 O1 117.8(3) . .
O2 C18 C17 121.9(3) . .
O2 C18 C19 118.5(3) . .
C17 C18 C19 119.4(3) . .
O3 C19 C20 124.4(4) . .
O3 C19 C18 115.3(3) . .
C20 C19 C18 120.4(3) . .
C19 C20 C21 119.7(3) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C22 C21 C20 119.6(3) . .
C22 C21 C5 120.4(3) . 2
C20 C21 C5 120.0(3) . 2
C21 C22 C17 120.6(3) . .
C21 C22 H22 119.7 . .
C17 C22 H22 119.7 . .
O4 C23 H23A 109.5 . .
O4 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O4 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O5 C24 H24A 109.5 . .
O5 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O5 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O6 C25 H25A 109.5 . .
O6 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O6 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O1 C26 H26A 109.5 . .
O1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O2 C27 H27A 109.5 . .
O2 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O2 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O3 C28 H28A 109.5 . .
O3 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O3 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N2 2.052(3) .
Mg1 N2 2.052(3) 7_566
Mg1 N1 2.060(3) 7_566
Mg1 N1 2.060(3) .
Mg1 O1 2.399(3) .
Mg1 O1 2.399(3) 7_566
O1 C17 1.391(4) .
O1 C26 1.435(5) .
O2 C18 1.369(5) .
O2 C27 1.430(5) .
O3 C19 1.375(4) .
O3 C28 1.439(5) .
O4 C13 1.373(4) .
O4 C23 1.418(5) .
O5 C14 1.379(4) .
O5 C24 1.436(5) .
O6 C15 1.366(4) .
O6 C25 1.439(5) .
N1 C4 1.374(4) .
N1 C1 1.381(4) .
N2 C6 1.367(5) .
N2 C9 1.384(4) .
C1 C10 1.412(5) 7_566
C1 C2 1.450(5) .
C2 C3 1.344(5) .
C2 H2 0.9300 .
C3 C4 1.434(5) .
C3 H3 0.9300 .
C4 C5 1.414(5) .
C5 C6 1.405(5) .
C5 C21 1.490(5) 2
C6 C7 1.441(5) .
C7 C8 1.357(5) .
C7 H7 0.9300 .
C8 C9 1.447(5) .
C8 H8 0.9300 .
C9 C10 1.402(5) .
C10 C1 1.412(5) 7_566
C10 C11 1.505(5) .
C11 C12 1.377(5) .
C11 C16 1.381(5) .
C12 C13 1.395(5) .
C12 H12 0.9300 .
C13 C14 1.390(5) .
C14 C15 1.399(5) .
C15 C16 1.394(5) .
C16 H16 0.9300 .
C17 C18 1.383(5) .
C17 C22 1.388(5) .
C18 C19 1.398(5) .
C19 C20 1.391(5) .
C20 C21 1.400(5) .
C20 H20 0.9300 .
C21 C22 1.383(5) .
C21 C5 1.490(5) 2
C22 H22 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.421 0.250 194 28 ' '
2 0.500 0.921 0.250 194 28 ' '
3 0.000 0.580 0.750 193 28 ' '
4 0.500 0.080 0.750 193 28 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345013
