Enhancements of the first and second hyperpolarizability of a GMP coordination polymer: crystal structure and computational studies.
Ilyas, Mubashar; Khan, Maroof Ahmad; Xiong, Lin; Zhang, Li; Lauqman, Muhammad; Abbas, Muhammad; Zohaib, Hafiz Muhammad; Manurkar, Nagesh; Li, Hui; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5921–5934; doi:10.1039/d5dt00248f

data_7718346
_publ_section_title
;
 Enhancements of the first and second hyperpolarizability of a GMP
 coordination polymer: crystal structure and computational studies.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5921
_journal_page_last               5934
_journal_paper_doi               10.1039/d5dt00248f
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H27 Co N7 O11 P, 7(H2 O)'
_chemical_formula_sum            'C22 H42 Co N7 O18 P'
_chemical_formula_weight         782.52
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-05-20 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                69.395(19)
_cell_angle_beta                 85.236(16)
_cell_angle_gamma                89.796(17)
_cell_formula_units_Z            1
_cell_length_a                   6.958(3)
_cell_length_b                   10.085(4)
_cell_length_c                   13.585(5)
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    284.07
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.20
_cell_volume                     888.9(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      284.07
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25870
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.430
_diffrn_reflns_theta_min         2.158
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1458 before and 0.1082 after correction.
The Ratio of minimum to maximum transmission is 0.7494.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             409
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.028(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8760
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0544
_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/[\s^2^(Fo^2^)+(0.0733P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                7019
_reflns_number_total             8760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00248f2.cif
_cod_data_source_block           a_b
_cod_depositor_comments          'Adding full bibliography for 7718346.cif.'
_cod_original_cell_volume        888.8(6)
_cod_database_code               7718346
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.883
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.972(18)
 0.028(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 H01A-O010
 2 with sigma of 0.02
 H01A-H10A_$3
 1.9 with sigma of 0.02
 H16B-H17A_$6
 1.9 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq, Uanis(O010) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed X: Co1(0.919509)
 Fixed Y: Co1(0.19355)
 Fixed Z: Co1(0.68991)
6.a Free rotating group:
 O14(H14A,H14B), O16(H16A,H16B), O010(H01A,H01B), O15(H15A,H15B), O12(H12A,
 H12B), O17(H17A,H17B), O13(H13C,H13D)
6.b Rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
6.c Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17)
6.d Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
6.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9A), C10(H10), C11(H11),
 C12(H12), C18(H18)
6.f X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
6.g Idealised tetrahedral OH refined as rotating group:
 O9(H9), O10(H10A)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 21 electrons were 
found in a volume of 57\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
2.1[H2O] per Asymmetric Unit 
which account for 21 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'