Synthesis and characterization of the mixed-ligand coordination polymer Cu<sub>3</sub>Cl(N<sub>4</sub>C-NO<sub>2</sub>)<sub>2</sub>.
Westwater, Bradley; Lloyd, Hayleigh J.; Vitorica-Yrezabal, Inigo J; Fong, Angela; McMaster, Patrick; Sloan, Martin; Coaker, Brian M.; Pulham, Colin R.; Portius, Peter; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14975–14984; doi:10.1039/d0dt03077e

data_7705692
_publ_section_title
;
 Synthesis and characterization of the mixed-ligand coordination polymer
 Cu<sub>3</sub>Cl(N<sub>4</sub>C-NO<sub>2</sub>)<sub>2</sub>.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14975
_journal_page_last               14984
_journal_paper_doi               10.1039/d0dt03077e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.5(C2 H8 N10 Na2 O8), 2(H2 O)'
_chemical_formula_sum            'C H8 N5 Na O6'
_chemical_formula_weight         209.11
_chemical_name_systematic        'Sodium nitrotetrazolate tetrahydrate'
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.282(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7189(10)
_cell_length_b                   3.5053(2)
_cell_length_c                   13.3457(8)
_cell_measurement_reflns_used    6147
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.75
_cell_measurement_theta_min      3.37
_cell_volume                     815.59(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2017)'
_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      99.97
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9009
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.741
_diffrn_reflns_theta_max         66.741
_diffrn_reflns_theta_min         5.073
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1391 before and 0.0946 after correction. The Ratio of minimum to maximum transmission is 0.7007. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         710
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0517P)^2^+1.1521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                673
_reflns_number_total             710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03077e2.cif
_cod_data_source_block           ch1ppx451v_0m
_cod_depositor_comments
'Adding full bibliography for 7705692--7705693.cif.'
_cod_database_code               7705692
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.761
_shelx_estimated_absorpt_t_min   0.556
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O3-H3B = O3-H3A
 0.87 with sigma of 0.02
 O4-H4B = O4-H4A
 0.87 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O1(0.5) O2(0.5) N1(0.5) N2(0.5) N3(0.5) N4(0.5) N5(0.5)
5.a Free rotating group:
 O4(H4A)
;
_shelx_res_checksum              28779
_olex2_exptl_crystal_mounting_method 'Mitigen microloop in fombin oil'
_olex2_submission_special_instructions 'No special instructions were received'