Three coordination frameworks with copper formate based low dimensional motifs: synthesis, structure and magnetic properties
Bovill, Sally M.; Dixey, Richard J. C.; Saines, Paul J.; CrystEngComm 19 (2017) 1831–; doi:10.1039/C6CE01601D

data_7227818
_publ_section_title
;
 Three coordination frameworks with copper formate based low dimensional
 motifs: synthesis, structure and magnetic properties
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1831
_journal_paper_doi               10.1039/C6CE01601D
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C H7 Cl Cu N2 O6'
_chemical_formula_sum            'C H7 Cl Cu N2 O6'
_chemical_formula_weight         242.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_update_record
;
2017-01-25 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4087(6)
_cell_length_b                   7.8568(7)
_cell_length_c                   12.3745(10)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     720.30(10)
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.04874
_diffrn_orient_matrix_UB_12      0.03084
_diffrn_orient_matrix_UB_13      -0.12203
_diffrn_orient_matrix_UB_21      0.11506
_diffrn_orient_matrix_UB_22      -0.01939
_diffrn_orient_matrix_UB_23      -0.05086
_diffrn_orient_matrix_UB_31      -0.01851
_diffrn_orient_matrix_UB_32      -0.07770
_diffrn_orient_matrix_UB_33      -0.01225
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4581
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         3.071
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_T_max  1.148
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0534
_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^)+(0.1145P)^2^+0.7763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.2140
_reflns_d_resolution_high        0.62
_reflns_d_resolution_low         1.43
_reflns_Friedel_coverage         0.000
_reflns_number_gt                584
_reflns_number_total             879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01601d2.cif
_cod_data_source_block           CuFmClO4
_cod_depositor_comments
'Adding full bibliography for 7227816--7227818.cif.'
_cod_database_code               7227818
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
2.b Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'