Manganese(ii) and copper(ii) nitrate bis-imidazole coordination polymers: dimensionality and product morphology
Richards, Victoria J.; Blake, Alexander J.; Lewis, William; Nowell, Harriott; Parmenter, Christopher D. J.; Champness, Neil R.; CrystEngComm 15 (2013) 9704–; doi:10.1039/c3ce41082j

data_7211007
_publ_section_title
;
 Manganese(ii) and copper(ii) nitrate bis-imidazole coordination polymers:
 dimensionality and product morphology
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9704
_journal_paper_doi               10.1039/c3ce41082j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C78 H66 Mn N18 O12, (N O3)2 (C H Cl3)4'
_chemical_formula_sum            'C82 H70 Cl12 Mn N20 O18'
_chemical_formula_weight         2103.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                97.849(4)
_cell_angle_beta                 94.829(6)
_cell_angle_gamma                106.464(10)
_cell_formula_units_Z            1
_cell_length_a                   8.861(5)
_cell_length_b                   13.585(7)
_cell_length_c                   19.115(9)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      1.7
_cell_volume                     2167.6(19)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
scan:
    Number of images: 206
               Slice: -35.0000 - 68.0000
         Image width: 0.5000
            Exp time: 1.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -60.0000
                 Phi: 240.0000
                 XTD: 59.3661
              2theta: 30.2337
scan:
    Number of images: 206
               Slice: -35.0000 - 68.0000
         Image width: 0.5000
            Exp time: 1.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -60.0000
                 Phi: 0.0000
                 XTD: 59.3661
              2theta: 30.2337
scan:
    Number of images: 206
               Slice: -35.0000 - 68.0000
         Image width: 0.5000
            Exp time: 1.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -60.0000
                 Phi: 90.0000
                 XTD: 59.3661
              2theta: 30.2337
scan:
    Number of images: 188
               Slice: -35.0000 - 59.0000
         Image width: 0.5000
            Exp time: 1.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -60.0000
                 Phi: 180.0000
                 XTD: 59.3661
              2theta: 30.2337
scan:
    Number of images: 78
               Slice: -35.0000 - 4.0000
         Image width: 0.5000
            Exp time: 1.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -60.0000
                 Phi: 120.0000
                 XTD: 59.3661
              2theta: 30.2337
scan:
    Number of images: 76
               Slice: -42.0000 - -4.0000
         Image width: 0.5000
            Exp time: 1.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 120.0000
                 XTD: 59.3661
              2theta: 30.2337
scan:
    Number of images: 76
               Slice: -32.0000 - 6.0000
         Image width: 0.5000
            Exp time: 1.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 0.0000
                 XTD: 59.3661
              2theta: 30.2337
;
_diffrn_measurement_device
;
CrystalLogic Kappa (3 circle)
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support MicroMount
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.117205
_diffrn_orient_matrix_UB_12      -0.017314
_diffrn_orient_matrix_UB_13      0.006978
_diffrn_orient_matrix_UB_21      0.013589
_diffrn_orient_matrix_UB_22      -0.041487
_diffrn_orient_matrix_UB_23      0.064474
_diffrn_orient_matrix_UB_31      0.000988
_diffrn_orient_matrix_UB_32      -0.048968
_diffrn_orient_matrix_UB_33      -0.020920
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.213
_diffrn_reflns_av_unetI/netI     0.178
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17738
_diffrn_reflns_theta_full        24.84
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         1.54
_diffrn_source                   'Diamond Light Source Beamline I19'
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       prism
_exptl_crystal_F_000             781
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.77
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.137
_refine_ls_R_factor_gt           0.119
_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/[\s^2^(Fo^2^)+(0.176P)^2^+3.944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.338
_refine_ls_wR_factor_ref         0.355
_reflns_number_gt                5875
_reflns_number_total             8111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41082j.txt
_cod_data_source_block           mnvrla
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2167.4(19)
_cod_database_code               7211007
_nottingham_internal_coll_name   MNVRLA
_nottingham_internal_coll_number 9489
_nottingham_internal_coll_client VJR/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_time 1.0
_nottingham_internal_coll_frame_width 0.5
_nottingham_internal_coll_frame_method omega
_nottingham_internal_coll_user   AJB
_nottingham_internal_coll_date   01/07/2010
_nottingham_internal_process_user AJB
_nottingham_internal_process_date 01/07/2010
_nottingham_internal_solution_user VJR/SPA
_nottingham_internal_solution_date 08/07/2010
_nottingham_internal_refinement_user VJR/SPA
_nottingham_internal_refinement_date 31/01/2012
_nottingham_internal_validation_user AJB
_nottingham_internal_validation_date 12/2/2012